(5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C21H22N4O — CID 100663527

IUPAC(5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCc1nc2c([nH]1)C[C@@H](C(=O)N(Cc1ccccc1)c1ccccn1)CC2
InChIInChI=1S/C21H22N4O/c1-15-23-18-11-10-17(13-19(18)24-15)21(26)25(20-9-5-6-12-22-20)14-16-7-3-2-4-8-16/h2-9,12,17H,10-11,13-14H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyJYCNTCSQQZQPBX-KRWDZBQOSA-N
MW346.43 g/mol
LogP3.45
Rot. Bonds4

About (5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

(5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 100663527) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID100663527
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCc1nc2c([nH]1)C[C@@H](C(=O)N(Cc1ccccc1)c1ccccn1)CC2
InChIInChI=1S/C21H22N4O/c1-15-23-18-11-10-17(13-19(18)24-15)21(26)25(20-9-5-6-12-22-20)14-16-7-3-2-4-8-16/h2-9,12,17H,10-11,13-14H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyJYCNTCSQQZQPBX-KRWDZBQOSA-N
XLogP3.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of (5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 100663527) is (5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for (5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for (5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is Cc1nc2c([nH]1)C[C@@H](C(=O)N(Cc1ccccc1)c1ccccn1)CC2.
What is the InChIKey of (5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is JYCNTCSQQZQPBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15-23-18-11-10-17(13-19(18)24-15)21(26)25(20-9-5-6-12-22-20)14-16-7-3-2-4-8-16/h2-9,12,17H,10-11,13-14H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
(5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-benzyl-2-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 100663527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).