[(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone

C21H24N6O2 — CID 164634137

IUPAC[(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESCc1nc([C@@H]2CN(C(=O)c3cccn3C)CCCN2C(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C21H24N6O2/c1-15-22-19(24-23-15)18-14-26(21(29)17-10-6-11-25(17)2)12-7-13-27(18)20(28)16-8-4-3-5-9-16/h3-6,8-11,18H,7,12-14H2,1-2H3,(H,22,23,24)/t18-/m0/s1
InChIKeyXAFVAQPLWSARJV-SFHVURJKSA-N
MW392.46 g/mol
LogP2.18
Rot. Bonds3

About [(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone

[(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 164634137) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is [(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID164634137
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name[(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESCc1nc([C@@H]2CN(C(=O)c3cccn3C)CCCN2C(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C21H24N6O2/c1-15-22-19(24-23-15)18-14-26(21(29)17-10-6-11-25(17)2)12-7-13-27(18)20(28)16-8-4-3-5-9-16/h3-6,8-11,18H,7,12-14H2,1-2H3,(H,22,23,24)/t18-/m0/s1
InChIKeyXAFVAQPLWSARJV-SFHVURJKSA-N
XLogP2.18
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide
CID 71288613
N-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 134194661
N-benzyl-N-methyl-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 137634643
N-methyl-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 137654554
3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 156500079
4-[1-[6-(difluoromethyl)-3-pyridinyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 156500169
3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 155908677
CID 126615756
CID 126615756
N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 86992066
(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 87712403
N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 137645837
3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164609361

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone (CID 164634137) is [(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone is Cc1nc([C@@H]2CN(C(=O)c3cccn3C)CCCN2C(=O)c2ccccc2)n[nH]1.
What is the InChIKey of [(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is XAFVAQPLWSARJV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-15-22-19(24-23-15)18-14-26(21(29)17-10-6-11-25(17)2)12-7-13-27(18)20(28)16-8-4-3-5-9-16/h3-6,8-11,18H,7,12-14H2,1-2H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of [(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone?
[(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 392.46 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 164634137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).