(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile

C21H20N4O3S — CID 135458298

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N4O3S/c22-14-17(21-23-18-6-2-3-7-19(18)24-21)20(26)15-8-10-16(11-9-15)29(27,28)25-12-4-1-5-13-25/h2-3,6-11,26H,1,4-5,12-13H2,(H,23,24)/b20-17-
InChIKeyQZMFREPOXZHJRX-JZJYNLBNSA-N
MW408.48 g/mol
LogP3.69
Rot. Bonds4

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile (PubChem CID 135458298) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile
PubChem CID135458298
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N4O3S/c22-14-17(21-23-18-6-2-3-7-19(18)24-21)20(26)15-8-10-16(11-9-15)29(27,28)25-12-4-1-5-13-25/h2-3,6-11,26H,1,4-5,12-13H2,(H,23,24)/b20-17-
InChIKeyQZMFREPOXZHJRX-JZJYNLBNSA-N
XLogP3.69
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.69
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'}

Analyze (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 135788617
4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 3264487
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile
CID 135401595
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile
CID 5091860
2-(4-piperidin-1-ylsulfonylphenyl)-1H-benzimidazole
CID 101077984
4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide
CID 3518334
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3307322
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile
CID 135932925
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90505755
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 136761991
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile
CID 135498814
[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 55453578

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile (CID 135458298) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile is N#C/C(=C(/O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile?
The InChIKey is QZMFREPOXZHJRX-JZJYNLBNSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-14-17(21-23-18-6-2-3-7-19(18)24-21)20(26)15-8-10-16(11-9-15)29(27,28)25-12-4-1-5-13-25/h2-3,6-11,26H,1,4-5,12-13H2,(H,23,24)/b20-17-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile has a molecular weight of 408.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile is sourced from PubChem (CID 135458298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).