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

C22H23ClN5O+ — CID 135571893

IUPAC(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
SMILESC[C@@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H22ClN5O/c1-15(27-9-11-28(12-10-27)17-6-4-5-16(23)13-17)21(29)18(14-24)22-25-19-7-2-3-8-20(19)26-22/h2-8,13,15,29H,9-12H2,1H3,(H,25,26)/p+1/b21-18-/t15-/m0/s1
InChIKeySVPKTOWCVRTCDG-BAOKRACBSA-O
MW408.91 g/mol
LogP2.80
Rot. Bonds4

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

(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile (PubChem CID 135571893) has the molecular formula C22H23ClN5O+ and a molecular weight of 408.91 g/mol. Its IUPAC name is (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
PubChem CID135571893
Molecular FormulaC22H23ClN5O+
Molecular Weight408.91 g/mol
Exact Mass408.16
IUPAC Name(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
SMILESC[C@@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H22ClN5O/c1-15(27-9-11-28(12-10-27)17-6-4-5-16(23)13-17)21(29)18(14-24)22-25-19-7-2-3-8-20(19)26-22/h2-8,13,15,29H,9-12H2,1H3,(H,25,26)/p+1/b21-18-/t15-/m0/s1
InChIKeySVPKTOWCVRTCDG-BAOKRACBSA-O
XLogP2.80
TPSA80.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,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)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile
CID 135625211
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571567
(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)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile
CID 135725399
(Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135779747
(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135625217
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile
CID 135556541
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile
CID 135587922
(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 137294611
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135764347
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methylhept-2-enenitrile
CID 135796307

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile?
The IUPAC name of (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile (CID 135571893) is (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile.
What is the SMILES notation for (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile?
The canonical SMILES for (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile is C[C@@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)[NH+]1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile?
The InChIKey is SVPKTOWCVRTCDG-BAOKRACBSA-O. The full InChI is InChI=1S/C22H22ClN5O/c1-15(27-9-11-28(12-10-27)17-6-4-5-16(23)13-17)21(29)18(14-24)22-25-19-7-2-3-8-20(19)26-22/h2-8,13,15,29H,9-12H2,1H3,(H,25,26)/p+1/b21-18-/t15-/m0/s1.
What are the key properties of (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile?
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile has a molecular weight of 408.91 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135571893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).