(3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide

C18H23ClN4O2 — CID 52519571

IUPAC(3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide
SMILESCC(C)C(=O)N1CCC[C@H](C(=O)Nc2nc3cc(Cl)ccc3n2C)C1
InChIInChI=1S/C18H23ClN4O2/c1-11(2)17(25)23-8-4-5-12(10-23)16(24)21-18-20-14-9-13(19)6-7-15(14)22(18)3/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,20,21,24)/t12-/m0/s1
InChIKeyNCZLBKSRQHBAAT-LBPRGKRZSA-N
MW362.86 g/mol
LogP3.06
Rot. Bonds3

About (3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide

(3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide (PubChem CID 52519571) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is (3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide
PubChem CID52519571
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name(3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide
SMILESCC(C)C(=O)N1CCC[C@H](C(=O)Nc2nc3cc(Cl)ccc3n2C)C1
InChIInChI=1S/C18H23ClN4O2/c1-11(2)17(25)23-8-4-5-12(10-23)16(24)21-18-20-14-9-13(19)6-7-15(14)22(18)3/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,20,21,24)/t12-/m0/s1
InChIKeyNCZLBKSRQHBAAT-LBPRGKRZSA-N
XLogP3.06
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpropanoyl)-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 47026261
N-[2-[(5-chloro-1-methylbenzimidazol-2-yl)amino]-2-oxoethyl]cyclopropanecarboxamide
CID 71935646
1-(2-methylpropanoyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide
CID 47055287
1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55896307
(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 30706906
N-(5-tert-butyl-2-hydroxyphenyl)-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 47021187
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 43066572
(3R)-1-[(2R)-2-methylbutanoyl]-N-(2-methyl-1,2,4-triazol-3-yl)piperidine-3-carboxamide
CID 97095575
1-acetyl-N-(4-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 47118469
(3R)-1-(4-chlorobenzoyl)-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]piperidine-3-carboxamide
CID 51862019
1-(2-methylpropanoyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)piperidine-3-carboxamide
CID 43066360
N-(5-cyano-1-methylbenzimidazol-2-yl)cyclopropanecarboxamide
CID 166260961

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide (CID 52519571) is (3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide is CC(C)C(=O)N1CCC[C@H](C(=O)Nc2nc3cc(Cl)ccc3n2C)C1.
What is the InChIKey of (3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide?
The InChIKey is NCZLBKSRQHBAAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-11(2)17(25)23-8-4-5-12(10-23)16(24)21-18-20-14-9-13(19)6-7-15(14)22(18)3/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,20,21,24)/t12-/m0/s1.
What are the key properties of (3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide?
(3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide has a molecular weight of 362.86 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide is sourced from PubChem (CID 52519571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).