(Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile

C24H25N5O2 — CID 135779747

IUPAC(Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
SMILESCC(=O)c1ccc(N2CCN([C@@H](C)/C(O)=C(\C#N)c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C24H25N5O2/c1-16(23(31)20(15-25)24-26-21-5-3-4-6-22(21)27-24)28-11-13-29(14-12-28)19-9-7-18(8-10-19)17(2)30/h3-10,16,31H,11-14H2,1-2H3,(H,26,27)/b23-20-/t16-/m0/s1
InChIKeyJFKSCDSDHZYRRI-YZNZPZSRSA-N
MW415.50 g/mol
LogP3.77
Rot. Bonds5

About (Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile

(Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile (PubChem CID 135779747) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name(Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
PubChem CID135779747
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name(Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
SMILESCC(=O)c1ccc(N2CCN([C@@H](C)/C(O)=C(\C#N)c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C24H25N5O2/c1-16(23(31)20(15-25)24-26-21-5-3-4-6-22(21)27-24)28-11-13-29(14-12-28)19-9-7-18(8-10-19)17(2)30/h3-10,16,31H,11-14H2,1-2H3,(H,26,27)/b23-20-/t16-/m0/s1
InChIKeyJFKSCDSDHZYRRI-YZNZPZSRSA-N
XLogP3.77
TPSA96.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135625217
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile
CID 135779678
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile
CID 135556541
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571742
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571893
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 135815772
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile
CID 135625211
methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009
4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]benzoic acid
CID 18425264
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methylhept-2-enenitrile
CID 135796307
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate
CID 135836633
N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide
CID 135798294

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile?
The IUPAC name of (Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile (CID 135779747) is (Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile.
What is the SMILES notation for (Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile?
The canonical SMILES for (Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile is CC(=O)c1ccc(N2CCN([C@@H](C)/C(O)=C(\C#N)c3nc4ccccc4[nH]3)CC2)cc1.
What is the InChIKey of (Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile?
The InChIKey is JFKSCDSDHZYRRI-YZNZPZSRSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-16(23(31)20(15-25)24-26-21-5-3-4-6-22(21)27-24)28-11-13-29(14-12-28)19-9-7-18(8-10-19)17(2)30/h3-10,16,31H,11-14H2,1-2H3,(H,26,27)/b23-20-/t16-/m0/s1.
What are the key properties of (Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile?
(Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile has a molecular weight of 415.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135779747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).