(5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide

C16H13ClN4O2 — CID 163919058

IUPAC(5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide
SMILESC[C@]1(C(N)=O)CC(=O)c2c(ncn2-c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C16H13ClN4O2/c1-16(15(19)23)5-12-14(13(22)6-16)21(8-20-12)10-3-2-9(7-18)11(17)4-10/h2-4,8H,5-6H2,1H3,(H2,19,23)/t16-/m1/s1
InChIKeyQYVFCFDMQQNLCK-MRXNPFEDSA-N
MW328.76 g/mol
LogP2.02
Rot. Bonds2

About (5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide

(5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide (PubChem CID 163919058) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is (5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide
PubChem CID163919058
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name(5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide
SMILESC[C@]1(C(N)=O)CC(=O)c2c(ncn2-c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C16H13ClN4O2/c1-16(15(19)23)5-12-14(13(22)6-16)21(8-20-12)10-3-2-9(7-18)11(17)4-10/h2-4,8H,5-6H2,1H3,(H2,19,23)/t16-/m1/s1
InChIKeyQYVFCFDMQQNLCK-MRXNPFEDSA-N
XLogP2.02
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide with MolForge

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Related Compounds

[3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate
CID 118676237
2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile
CID 155370351
3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile)
CID 157209068
2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43348171
S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706574
2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile
CID 63607098
methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate
CID 107346194
2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol
CID 143759878
2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 176982931
4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile
CID 118676282
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
CID 50915198

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of (5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide (CID 163919058) is (5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for (5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for (5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide is C[C@]1(C(N)=O)CC(=O)c2c(ncn2-c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of (5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide?
The InChIKey is QYVFCFDMQQNLCK-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-16(15(19)23)5-12-14(13(22)6-16)21(8-20-12)10-3-2-9(7-18)11(17)4-10/h2-4,8H,5-6H2,1H3,(H2,19,23)/t16-/m1/s1.
What are the key properties of (5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide?
(5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide has a molecular weight of 328.76 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 163919058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).