N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide

C20H18N4O2S — CID 135798294

IUPACN-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S[C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H18N4O2S/c1-12(27-15-9-7-14(8-10-15)22-13(2)25)19(26)16(11-21)20-23-17-5-3-4-6-18(17)24-20/h3-10,12,26H,1-2H3,(H,22,25)(H,23,24)/b19-16-/t12-/m1/s1
InChIKeyLQQHABDLXWXWMJ-QCJHYCHESA-N
MW378.46 g/mol
LogP4.49
Rot. Bonds5

About N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide

N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide (PubChem CID 135798294) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide
PubChem CID135798294
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC NameN-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S[C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H18N4O2S/c1-12(27-15-9-7-14(8-10-15)22-13(2)25)19(26)16(11-21)20-23-17-5-3-4-6-18(17)24-20/h3-10,12,26H,1-2H3,(H,22,25)(H,23,24)/b19-16-/t12-/m1/s1
InChIKeyLQQHABDLXWXWMJ-QCJHYCHESA-N
XLogP4.49
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.49
H-Bond Donors ≤ 53
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 N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135745293
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 135722613
(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)-3-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pent-2-enenitrile
CID 135702789
(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile
CID 137220418
2-(1H-benzimidazol-2-yl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137107148
(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 135858544
2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 137106962
(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
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile
CID 137258757
(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135625217

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide (CID 135798294) is N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(S[C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide?
The InChIKey is LQQHABDLXWXWMJ-QCJHYCHESA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12(27-15-9-7-14(8-10-15)22-13(2)25)19(26)16(11-21)20-23-17-5-3-4-6-18(17)24-20/h3-10,12,26H,1-2H3,(H,22,25)(H,23,24)/b19-16-/t12-/m1/s1.
What are the key properties of N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide?
N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide has a molecular weight of 378.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 135798294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).