N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide

C21H28N4OS — CID 126766658

IUPACN-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ncc(Cc2ccccc2)s1)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C21H28N4OS/c26-21(25-12-6-11-24(13-14-25)18-9-4-5-10-18)23-20-22-16-19(27-20)15-17-7-2-1-3-8-17/h1-3,7-8,16,18H,4-6,9-15H2,(H,22,23,26)
InChIKeyPVEBSLUGWWQYKP-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.22
Rot. Bonds4

About N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide

N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide (PubChem CID 126766658) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide
PubChem CID126766658
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC NameN-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ncc(Cc2ccccc2)s1)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C21H28N4OS/c26-21(25-12-6-11-24(13-14-25)18-9-4-5-10-18)23-20-22-16-19(27-20)15-17-7-2-1-3-8-17/h1-3,7-8,16,18H,4-6,9-15H2,(H,22,23,26)
InChIKeyPVEBSLUGWWQYKP-UHFFFAOYSA-N
XLogP4.22
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-benzyl-1,3-thiazol-2-yl)-3-hydroxypiperidine-1-carboxamide
CID 126767380
N-(5-benzyl-1,3-thiazol-2-yl)-3-methylpiperidine-1-carboxamide
CID 126770563
1-acetyl-N-(5-benzyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 18130138
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 119032325
N-(5-ethyl-1,3-thiazol-2-yl)-4-(oxan-4-yl)piperazine-1-carboxamide
CID 126795862
1-[[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122074687
(3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122074524
1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122093544
N-(5-benzyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119270229
(1R)-N-(5-benzyl-1,3-thiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 9171281
N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 87638926
1-(5-benzyl-1,3-thiazol-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 99837165

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide (CID 126766658) is N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide is O=C(Nc1ncc(Cc2ccccc2)s1)N1CCCN(C2CCCC2)CC1.
What is the InChIKey of N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide?
The InChIKey is PVEBSLUGWWQYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c26-21(25-12-6-11-24(13-14-25)18-9-4-5-10-18)23-20-22-16-19(27-20)15-17-7-2-1-3-8-17/h1-3,7-8,16,18H,4-6,9-15H2,(H,22,23,26).
What are the key properties of N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide?
N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 126766658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).