1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one

C18H29N3OS — CID 75383315

IUPAC1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
SMILESCc1cnc(C(NC(C)CC(=O)N2CCCCCC2)C2CC2)s1
InChIInChI=1S/C18H29N3OS/c1-13(11-16(22)21-9-5-3-4-6-10-21)20-17(15-7-8-15)18-19-12-14(2)23-18/h12-13,15,17,20H,3-11H2,1-2H3
InChIKeyYHZSJQPEDCMJFM-UHFFFAOYSA-N
MW335.52 g/mol
LogP3.67
Rot. Bonds6

About 1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one

1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one (PubChem CID 75383315) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
PubChem CID75383315
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
SMILESCc1cnc(C(NC(C)CC(=O)N2CCCCCC2)C2CC2)s1
InChIInChI=1S/C18H29N3OS/c1-13(11-16(22)21-9-5-3-4-6-10-21)20-17(15-7-8-15)18-19-12-14(2)23-18/h12-13,15,17,20H,3-11H2,1-2H3
InChIKeyYHZSJQPEDCMJFM-UHFFFAOYSA-N
XLogP3.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one 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

(3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
CID 97232910
1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
CID 75383314
(3R)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
CID 97232898
N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 111508025
ethyl 4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]piperidine-1-carboxylate
CID 84596951
N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111508030
(2R)-N-[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 96565673
1-cyclopropyl-3-[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 96566132
1-[(1R)-1-cyclopropylethyl]-3-[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-1-methylurea
CID 95967933
3-hydroxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1-carboxamide
CID 111841012
3-(butan-2-ylamino)-1-pyrrolidin-1-ylbutan-1-one
CID 170295509
1-[(1-cyclopropylcyclobutyl)methyl]-3-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 127643448

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one (CID 75383315) is 1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one is Cc1cnc(C(NC(C)CC(=O)N2CCCCCC2)C2CC2)s1.
What is the InChIKey of 1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?
The InChIKey is YHZSJQPEDCMJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-13(11-16(22)21-9-5-3-4-6-10-21)20-17(15-7-8-15)18-19-12-14(2)23-18/h12-13,15,17,20H,3-11H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?
1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one has a molecular weight of 335.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one is sourced from PubChem (CID 75383315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).