1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one

C13H21N3OS — CID 104589380

IUPAC1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one
SMILESCC(NCc1cncs1)C(=O)N1CCCCCC1
InChIInChI=1S/C13H21N3OS/c1-11(15-9-12-8-14-10-18-12)13(17)16-6-4-2-3-5-7-16/h8,10-11,15H,2-7,9H2,1H3
InChIKeyVGZRYLRPXGVBBJ-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.02
Rot. Bonds4

About 1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one

1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one (PubChem CID 104589380) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one
PubChem CID104589380
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one
SMILESCC(NCc1cncs1)C(=O)N1CCCCCC1
InChIInChI=1S/C13H21N3OS/c1-11(15-9-12-8-14-10-18-12)13(17)16-6-4-2-3-5-7-16/h8,10-11,15H,2-7,9H2,1H3
InChIKeyVGZRYLRPXGVBBJ-UHFFFAOYSA-N
XLogP2.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-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

2-[(4-bromothiophen-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 54866286
5-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]thiophene-3-carboxamide
CID 79614623
1-piperidin-1-yl-2-(pyrazin-2-ylmethylamino)propan-1-one
CID 62761838
1-pyrrolidin-1-yl-2-(1,3-thiazol-5-ylmethylamino)ethanone
CID 115732052
1-piperidin-1-yl-2-[(3-propylimidazol-4-yl)methylamino]propan-1-one
CID 66130168
5-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]thiophene-3-carbonitrile
CID 79552920
2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 104878840
2-[(5-bromo-3-pyridinyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 104797141
2-(1,2-oxazol-5-ylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 106417708
1-(azepan-1-yl)-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)propan-1-one
CID 61207981
2-[(6-methyl-3-pyridinyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 62997460
2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 54866261

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one (CID 104589380) is 1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one is CC(NCc1cncs1)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one?
The InChIKey is VGZRYLRPXGVBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-11(15-9-12-8-14-10-18-12)13(17)16-6-4-2-3-5-7-16/h8,10-11,15H,2-7,9H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one?
1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one has a molecular weight of 267.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one is sourced from PubChem (CID 104589380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).