(2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide

C19H19N7O — CID 95223644

IUPAC(2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](Cn1cncn1)C(=O)NCc1cccnc1-n1cnc2ccccc21
InChIInChI=1S/C19H19N7O/c1-14(10-25-12-20-11-24-25)19(27)22-9-15-5-4-8-21-18(15)26-13-23-16-6-2-3-7-17(16)26/h2-8,11-14H,9-10H2,1H3,(H,22,27)/t14-/m0/s1
InChIKeyRCIWMUWTOAKUHG-AWEZNQCLSA-N
MW361.41 g/mol
LogP1.96
Rot. Bonds6

About (2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 95223644) has the molecular formula C19H19N7O and a molecular weight of 361.41 g/mol. Its IUPAC name is (2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID95223644
Molecular FormulaC19H19N7O
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name(2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](Cn1cncn1)C(=O)NCc1cccnc1-n1cnc2ccccc21
InChIInChI=1S/C19H19N7O/c1-14(10-25-12-20-11-24-25)19(27)22-9-15-5-4-8-21-18(15)26-13-23-16-6-2-3-7-17(16)26/h2-8,11-14H,9-10H2,1H3,(H,22,27)/t14-/m0/s1
InChIKeyRCIWMUWTOAKUHG-AWEZNQCLSA-N
XLogP1.96
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 118771504
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1-(3-ethyl-2-pyridinyl)benzimidazole
CID 148503736
N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-methylpiperidine-2-carboxamide
CID 45182568
2-methyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
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(2S)-2-methyl-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 124750666
2-methyl-N-(2-pyridin-4-ylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 131925012
(2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide
CID 96559151
2-methyl-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 91796955
N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 95200164
[2-(benzimidazol-1-yl)-3-pyridinyl]methanamine;dihydrochloride
CID 50988410
3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide
CID 55720204

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide (CID 95223644) is (2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide is C[C@@H](Cn1cncn1)C(=O)NCc1cccnc1-n1cnc2ccccc21.
What is the InChIKey of (2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is RCIWMUWTOAKUHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N7O/c1-14(10-25-12-20-11-24-25)19(27)22-9-15-5-4-8-21-18(15)26-13-23-16-6-2-3-7-17(16)26/h2-8,11-14H,9-10H2,1H3,(H,22,27)/t14-/m0/s1.
What are the key properties of (2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 361.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 95223644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).