3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

C25H33N7O4S — CID 68917405

IUPAC3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(-c2cnn(S(=O)(=O)c3ccccc3)c2)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C25H33N7O4S/c1-25(2,3)21(24(34)26-4)29-23(33)20-19-16-30(5)12-9-13-31(19)22(28-20)17-14-27-32(15-17)37(35,36)18-10-7-6-8-11-18/h6-8,10-11,14-15,21H,9,12-13,16H2,1-5H3,(H,26,34)(H,29,33)
InChIKeyBTYONYQQACZCIK-UHFFFAOYSA-N
MW527.65 g/mol
LogP1.71
Rot. Bonds6

About 3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 68917405) has the molecular formula C25H33N7O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID68917405
Molecular FormulaC25H33N7O4S
Molecular Weight527.65 g/mol
Exact Mass527.23
IUPAC Name3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(-c2cnn(S(=O)(=O)c3ccccc3)c2)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C25H33N7O4S/c1-25(2,3)21(24(34)26-4)29-23(33)20-19-16-30(5)12-9-13-31(19)22(28-20)17-14-27-32(15-17)37(35,36)18-10-7-6-8-11-18/h6-8,10-11,14-15,21H,9,12-13,16H2,1-5H3,(H,26,34)(H,29,33)
InChIKeyBTYONYQQACZCIK-UHFFFAOYSA-N
XLogP1.71
TPSA131.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 57635330
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 57737090
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-(4-fluorophenyl)sulfonyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 66932563
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 68917970
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 57635092
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(4-pyrazol-1-ylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 57635133
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-[4-(dimethylsulfamoyl)phenyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 57635374
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 57736814
3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 57736860
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-[4-(dimethylsulfamoyl)phenyl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 66932049
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(4-pyrazol-1-ylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 66932154
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 66932551

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of 3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 68917405) is 3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for 3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for 3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CNC(=O)C(NC(=O)c1nc(-c2cnn(S(=O)(=O)c3ccccc3)c2)n2c1CN(C)CCC2)C(C)(C)C.
What is the InChIKey of 3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is BTYONYQQACZCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O4S/c1-25(2,3)21(24(34)26-4)29-23(33)20-19-16-30(5)12-9-13-31(19)22(28-20)17-14-27-32(15-17)37(35,36)18-10-7-6-8-11-18/h6-8,10-11,14-15,21H,9,12-13,16H2,1-5H3,(H,26,34)(H,29,33).
What are the key properties of 3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)pyrazol-4-yl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 68917405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).