(4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

C17H20N6O2 — CID 95885150

IUPAC(4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
SMILESCn1c(=O)n(C)c2cc(CNC(=O)[C@H]3NCCc4[nH]cnc43)ccc21
InChIInChI=1S/C17H20N6O2/c1-22-12-4-3-10(7-13(12)23(2)17(22)25)8-19-16(24)15-14-11(5-6-18-15)20-9-21-14/h3-4,7,9,15,18H,5-6,8H2,1-2H3,(H,19,24)(H,20,21)/t15-/m0/s1
InChIKeyWLPBMCNGMLBSSZ-HNNXBMFYSA-N
MW340.39 g/mol
LogP0.10
Rot. Bonds3

About (4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

(4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide (PubChem CID 95885150) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is (4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
PubChem CID95885150
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name(4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
SMILESCn1c(=O)n(C)c2cc(CNC(=O)[C@H]3NCCc4[nH]cnc43)ccc21
InChIInChI=1S/C17H20N6O2/c1-22-12-4-3-10(7-13(12)23(2)17(22)25)8-19-16(24)15-14-11(5-6-18-15)20-9-21-14/h3-4,7,9,15,18H,5-6,8H2,1-2H3,(H,19,24)(H,20,21)/t15-/m0/s1
InChIKeyWLPBMCNGMLBSSZ-HNNXBMFYSA-N
XLogP0.10
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide?
The IUPAC name of (4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide (CID 95885150) is (4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide?
The canonical SMILES for (4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide is Cn1c(=O)n(C)c2cc(CNC(=O)[C@H]3NCCc4[nH]cnc43)ccc21.
What is the InChIKey of (4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide?
The InChIKey is WLPBMCNGMLBSSZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-22-12-4-3-10(7-13(12)23(2)17(22)25)8-19-16(24)15-14-11(5-6-18-15)20-9-21-14/h3-4,7,9,15,18H,5-6,8H2,1-2H3,(H,19,24)(H,20,21)/t15-/m0/s1.
What are the key properties of (4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide?
(4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide has a molecular weight of 340.39 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide is sourced from PubChem (CID 95885150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).