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

C12H17ClN2OS — CID 43138414

IUPAC1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCc1nc(CCl)cs1
InChIInChI=1S/C12H17ClN2OS/c13-8-10-9-17-11(14-10)5-7-15-6-3-1-2-4-12(15)16/h9H,1-8H2
InChIKeyDYBKYRAAYSSNJZ-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.83
Rot. Bonds4

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

1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one (PubChem CID 43138414) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one
PubChem CID43138414
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCc1nc(CCl)cs1
InChIInChI=1S/C12H17ClN2OS/c13-8-10-9-17-11(14-10)5-7-15-6-3-1-2-4-12(15)16/h9H,1-8H2
InChIKeyDYBKYRAAYSSNJZ-UHFFFAOYSA-N
XLogP2.83
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]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

Related Compounds

1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one
CID 43138413
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
4-(chloromethyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,3-thiazole
CID 43320468
2-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372883
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylimidazolidine-2,4-dione
CID 43138467
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512303
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one
CID 104680243
1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one
CID 52587338
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 43320527
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione
CID 62928945
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 131911007
2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79927960

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one (CID 43138414) is 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one is O=C1CCCCCN1CCc1nc(CCl)cs1.
What is the InChIKey of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one?
The InChIKey is DYBKYRAAYSSNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c13-8-10-9-17-11(14-10)5-7-15-6-3-1-2-4-12(15)16/h9H,1-8H2.
What are the key properties of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one?
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one has a molecular weight of 272.80 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one is sourced from PubChem (CID 43138414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).