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

C22H22ClN5O — CID 135779678

IUPAC(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile
SMILESC[C@@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H22ClN5O/c1-15(27-10-12-28(13-11-27)20-9-5-2-6-17(20)23)21(29)16(14-24)22-25-18-7-3-4-8-19(18)26-22/h2-9,15,29H,10-13H2,1H3,(H,25,26)/b21-16-/t15-/m0/s1
InChIKeyLEYQFCUCHKAZRH-UFPHYQGISA-N
MW407.91 g/mol
LogP4.22
Rot. Bonds4

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

(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile (PubChem CID 135779678) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile
PubChem CID135779678
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile
SMILESC[C@@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H22ClN5O/c1-15(27-10-12-28(13-11-27)20-9-5-2-6-17(20)23)21(29)16(14-24)22-25-18-7-3-4-8-19(18)26-22/h2-9,15,29H,10-13H2,1H3,(H,25,26)/b21-16-/t15-/m0/s1
InChIKeyLEYQFCUCHKAZRH-UFPHYQGISA-N
XLogP4.22
TPSA79.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.22
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-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,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)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571567
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571893
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile
CID 135725399
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571742
2-(1H-benzimidazol-2-yl)-4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137122983
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile
CID 135625211
(Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile
CID 135761629
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methylhept-2-enenitrile
CID 135796307
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]pent-2-enenitrile
CID 135721557

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile?
The IUPAC name of (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile (CID 135779678) is (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile.
What is the SMILES notation for (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile?
The canonical SMILES for (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile is C[C@@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile?
The InChIKey is LEYQFCUCHKAZRH-UFPHYQGISA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-15(27-10-12-28(13-11-27)20-9-5-2-6-17(20)23)21(29)16(14-24)22-25-18-7-3-4-8-19(18)26-22/h2-9,15,29H,10-13H2,1H3,(H,25,26)/b21-16-/t15-/m0/s1.
What are the key properties of (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile?
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile has a molecular weight of 407.91 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135779678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).