1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one

C18H29N3OS — CID 75383314

IUPAC1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
SMILESCc1csc(C(NC(C)CC(=O)N2CCCCCC2)C2CC2)n1
InChIInChI=1S/C18H29N3OS/c1-13(11-16(22)21-9-5-3-4-6-10-21)19-17(15-7-8-15)18-20-14(2)12-23-18/h12-13,15,17,19H,3-11H2,1-2H3
InChIKeyQDUNGLIKCAZVEJ-UHFFFAOYSA-N
MW335.52 g/mol
LogP3.67
Rot. Bonds6

About 1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one

1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one (PubChem CID 75383314) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
PubChem CID75383314
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
SMILESCc1csc(C(NC(C)CC(=O)N2CCCCCC2)C2CC2)n1
InChIInChI=1S/C18H29N3OS/c1-13(11-16(22)21-9-5-3-4-6-10-21)19-17(15-7-8-15)18-20-14(2)12-23-18/h12-13,15,17,19H,3-11H2,1-2H3
InChIKeyQDUNGLIKCAZVEJ-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-(4-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

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one (CID 75383314) is 1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one is Cc1csc(C(NC(C)CC(=O)N2CCCCCC2)C2CC2)n1.
What is the InChIKey of 1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?
The InChIKey is QDUNGLIKCAZVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-13(11-16(22)21-9-5-3-4-6-10-21)19-17(15-7-8-15)18-20-14(2)12-23-18/h12-13,15,17,19H,3-11H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-[[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?
1-(azepan-1-yl)-3-[[cyclopropyl-(4-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-(4-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one is sourced from PubChem (CID 75383314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).