3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one

C12H19N3OS — CID 47397760

IUPAC3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one
SMILESCCc1nc(CNC2CCCCNC2=O)cs1
InChIInChI=1S/C12H19N3OS/c1-2-11-15-9(8-17-11)7-14-10-5-3-4-6-13-12(10)16/h8,10,14H,2-7H2,1H3,(H,13,16)
InChIKeyDVDKEFDZJBXITO-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.46
Rot. Bonds4

About 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one

3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one (PubChem CID 47397760) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one
PubChem CID47397760
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one
SMILESCCc1nc(CNC2CCCCNC2=O)cs1
InChIInChI=1S/C12H19N3OS/c1-2-11-15-9(8-17-11)7-14-10-5-3-4-6-13-12(10)16/h8,10,14H,2-7H2,1H3,(H,13,16)
InChIKeyDVDKEFDZJBXITO-UHFFFAOYSA-N
XLogP1.46
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-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 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The IUPAC name of 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one (CID 47397760) is 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one is CCc1nc(CNC2CCCCNC2=O)cs1.
What is the InChIKey of 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The InChIKey is DVDKEFDZJBXITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-2-11-15-9(8-17-11)7-14-10-5-3-4-6-13-12(10)16/h8,10,14H,2-7H2,1H3,(H,13,16).
What are the key properties of 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one has a molecular weight of 253.37 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]azepan-2-one is sourced from PubChem (CID 47397760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).