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

C11H15ClN2OS — CID 43138413

IUPAC1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nc(CCl)cs1
InChIInChI=1S/C11H15ClN2OS/c12-6-9-8-16-10(13-9)7-14-5-3-1-2-4-11(14)15/h8H,1-7H2
InChIKeyBGVIKPVQNCIJOX-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.78
Rot. Bonds3

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

1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one (PubChem CID 43138413) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one
PubChem CID43138413
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nc(CCl)cs1
InChIInChI=1S/C11H15ClN2OS/c12-6-9-8-16-10(13-9)7-14-5-3-1-2-4-11(14)15/h8H,1-7H2
InChIKeyBGVIKPVQNCIJOX-UHFFFAOYSA-N
XLogP2.78
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one
CID 43138414
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 43342832
2-[(2-oxopyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378766
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one
CID 80611871
2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 43620084
1-[(4-bromophenyl)methyl]azepan-2-one
CID 55137398
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 131911007
1-(chloromethyl)azonan-2-one
CID 23348579
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one
CID 104680243
1-[(4-phenylphenyl)methyl]azepan-2-one
CID 141141675

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one (CID 43138413) is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one is O=C1CCCCCN1Cc1nc(CCl)cs1.
What is the InChIKey of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one?
The InChIKey is BGVIKPVQNCIJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c12-6-9-8-16-10(13-9)7-14-5-3-1-2-4-11(14)15/h8H,1-7H2.
What are the key properties of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one?
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one has a molecular weight of 258.77 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one is sourced from PubChem (CID 43138413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).