A1I1P

(4~{S})-2-azanyl-4-methyl-4-[3-(3-piperazin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile

Created:2025-02-11
Last modified:  2025-08-06

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count58
Aromatic Bond Count16
2D diagram of A1I1P
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Chemical Component Summary

Name(4~{S})-2-azanyl-4-methyl-4-[3-(3-piperazin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
Systematic Name (OpenEye OEToolkits)(4~{S})-2-azanyl-4-methyl-4-[3-(3-piperazin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
FormulaC22 H24 N6 O S
Molecular Weight420.531
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[C]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4cccc(c4)N5CCNCC5
SMILESOpenEye OEToolkits2.0.7CC1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4cccc(c4)N5CCNCC5
Canonical SMILESCACTVS3.385 C[C@@]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4cccc(c4)N5CCNCC5
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@]1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4cccc(c4)N5CCNCC5
InChIInChI1.06 InChI=1S/C22H24N6OS/c1-22(7-3-6-17-18(22)16(13-23)19(24)30-17)21-26-20(27-29-21)14-4-2-5-15(12-14)28-10-8-25-9-11-28/h2,4-5,12,25H,3,6-11,24H2,1H3/t22-/m0/s1
InChIKeyInChI1.06 HUFYCADDKXKQNG-QFIPXVFZSA-N

Related Resource References

Resource NameReference
PubChem 176472426