N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C21H21N5OS2 — CID 55788254

IUPACN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCc1nc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)sc1SCC#N
InChIInChI=1S/C21H21N5OS2/c1-14-20(28-13-11-22)29-21(23-14)25-19(27)17-16-10-6-3-7-12-26(16)18(24-17)15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10,12-13H2,1H3,(H,23,25,27)
InChIKeyRAPTVPQVKMCHIV-UHFFFAOYSA-N
MW423.57 g/mol
LogP4.91
Rot. Bonds5

About N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 55788254) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID55788254
Molecular FormulaC21H21N5OS2
Molecular Weight423.57 g/mol
Exact Mass423.12
IUPAC NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCc1nc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)sc1SCC#N
InChIInChI=1S/C21H21N5OS2/c1-14-20(28-13-11-22)29-21(23-14)25-19(27)17-16-10-6-3-7-12-26(16)18(24-17)15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10,12-13H2,1H3,(H,23,25,27)
InChIKeyRAPTVPQVKMCHIV-UHFFFAOYSA-N
XLogP4.91
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide with MolForge

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Related Compounds

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-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide
CID 60517848
N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 39899386
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide
CID 51132936
3-amino-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 47058100
N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904924
N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55602252
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
N-[(3R)-3-hydroxypentyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 97025620
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 39942537
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 87001779
1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112834178

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 55788254) is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is Cc1nc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)sc1SCC#N.
What is the InChIKey of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is RAPTVPQVKMCHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c1-14-20(28-13-11-22)29-21(23-14)25-19(27)17-16-10-6-3-7-12-26(16)18(24-17)15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10,12-13H2,1H3,(H,23,25,27).
What are the key properties of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 423.57 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 55788254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).