3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one

C12H18N2OS — CID 104679671

IUPAC3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one
SMILESCc1ncsc1CCC1CCCCNC1=O
InChIInChI=1S/C12H18N2OS/c1-9-11(16-8-14-9)6-5-10-4-2-3-7-13-12(10)15/h8,10H,2-7H2,1H3,(H,13,15)
InChIKeyZWZOUUWRWXWXKY-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.30
Rot. Bonds3

About 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one

3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one (PubChem CID 104679671) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one.

Molecular Properties

Compound Name3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one
PubChem CID104679671
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one
SMILESCc1ncsc1CCC1CCCCNC1=O
InChIInChI=1S/C12H18N2OS/c1-9-11(16-8-14-9)6-5-10-4-2-3-7-13-12(10)15/h8,10H,2-7H2,1H3,(H,13,15)
InChIKeyZWZOUUWRWXWXKY-UHFFFAOYSA-N
XLogP2.30
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one?
The IUPAC name of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one (CID 104679671) is 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one.
What is the SMILES notation for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one?
The canonical SMILES for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one is Cc1ncsc1CCC1CCCCNC1=O.
What is the InChIKey of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one?
The InChIKey is ZWZOUUWRWXWXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9-11(16-8-14-9)6-5-10-4-2-3-7-13-12(10)15/h8,10H,2-7H2,1H3,(H,13,15).
What are the key properties of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one?
3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one has a molecular weight of 238.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]azepan-2-one is sourced from PubChem (CID 104679671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).