(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile

C18H21N5O2 — CID 135625217

IUPAC(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
SMILESCC(=O)N1CCN([C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H21N5O2/c1-12(22-7-9-23(10-8-22)13(2)24)17(25)14(11-19)18-20-15-5-3-4-6-16(15)21-18/h3-6,12,25H,7-10H2,1-2H3,(H,20,21)/b17-14-/t12-/m0/s1
InChIKeySWSVYGUETDQALH-SEQUMDBASA-N
MW339.40 g/mol
LogP1.91
Rot. Bonds3

About (Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile

(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile (PubChem CID 135625217) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
PubChem CID135625217
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
SMILESCC(=O)N1CCN([C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H21N5O2/c1-12(22-7-9-23(10-8-22)13(2)24)17(25)14(11-19)18-20-15-5-3-4-6-16(15)21-18/h3-6,12,25H,7-10H2,1-2H3,(H,20,21)/b17-14-/t12-/m0/s1
InChIKeySWSVYGUETDQALH-SEQUMDBASA-N
XLogP1.91
TPSA96.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135779747
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile
CID 135556541
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile
CID 135779678
methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methylhept-2-enenitrile
CID 135796307
N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide
CID 135798294
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile
CID 135625211
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate
CID 135720110
(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
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 5154188
(4Z)-5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 135751947

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile?
The IUPAC name of (Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile (CID 135625217) is (Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile.
What is the SMILES notation for (Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile?
The canonical SMILES for (Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile is CC(=O)N1CCN([C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of (Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile?
The InChIKey is SWSVYGUETDQALH-SEQUMDBASA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12(22-7-9-23(10-8-22)13(2)24)17(25)14(11-19)18-20-15-5-3-4-6-16(15)21-18/h3-6,12,25H,7-10H2,1-2H3,(H,20,21)/b17-14-/t12-/m0/s1.
What are the key properties of (Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile?
(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile has a molecular weight of 339.40 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135625217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).