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

C22H29N3O3S — CID 55602261

IUPACN-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCCN(C(=O)c1nc(-c2ccccc2)n2c1CCCCC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H29N3O3S/c1-2-13-24(18-12-15-29(27,28)16-18)22(26)20-19-11-7-4-8-14-25(19)21(23-20)17-9-5-3-6-10-17/h3,5-6,9-10,18H,2,4,7-8,11-16H2,1H3
InChIKeyFJHVFYYOHCZJLD-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.32
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 55602261) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID55602261
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCCN(C(=O)c1nc(-c2ccccc2)n2c1CCCCC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H29N3O3S/c1-2-13-24(18-12-15-29(27,28)16-18)22(26)20-19-11-7-4-8-14-25(19)21(23-20)17-9-5-3-6-10-17/h3,5-6,9-10,18H,2,4,7-8,11-16H2,1H3
InChIKeyFJHVFYYOHCZJLD-UHFFFAOYSA-N
XLogP3.32
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508
N-[(3R)-3-hydroxypentyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 97025620
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-3-N-propyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109072301
N-(2-ethylphenyl)-N-methyl-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 22551165
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
CID 96574310
N-cyclohexyl-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904946
2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide
CID 51630298
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7895560
(4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
CID 55976858
N-ethyl-N-(2-methylphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 22551179
azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
CID 55628775
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 55602261) is N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CCCN(C(=O)c1nc(-c2ccccc2)n2c1CCCCC2)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is FJHVFYYOHCZJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-2-13-24(18-12-15-29(27,28)16-18)22(26)20-19-11-7-4-8-14-25(19)21(23-20)17-9-5-3-6-10-17/h3,5-6,9-10,18H,2,4,7-8,11-16H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 55602261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).