N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C22H23N3O3S — CID 55602252

IUPACN-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1
InChIInChI=1S/C22H23N3O3S/c1-29(27,28)18-13-11-17(12-14-18)23-22(26)20-19-10-6-3-7-15-25(19)21(24-20)16-8-4-2-5-9-16/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H,23,26)
InChIKeyGLRSURPDPCCFQY-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.93
Rot. Bonds4

About N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 55602252) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID55602252
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1
InChIInChI=1S/C22H23N3O3S/c1-29(27,28)18-13-11-17(12-14-18)23-22(26)20-19-10-6-3-7-15-25(19)21(24-20)16-8-4-2-5-9-16/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H,23,26)
InChIKeyGLRSURPDPCCFQY-UHFFFAOYSA-N
XLogP3.93
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-N-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912086
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 31954921
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 38750294
N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 39899386
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55602264
3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 32582827
methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate
CID 87040351
N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55795789
1-N,3-N-diphenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109077427
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 51939879
3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 45106502
azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
CID 55628775

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 55602252) is N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is GLRSURPDPCCFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-29(27,28)18-13-11-17(12-14-18)23-22(26)20-19-10-6-3-7-15-25(19)21(24-20)16-8-4-2-5-9-16/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H,23,26).
What are the key properties of N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 55602252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).