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

C12H18N2O2S — CID 60692477

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CC(=O)N1CCCCCC1
InChIInChI=1S/C12H18N2O2S/c1-10-9-17-12(16)14(10)8-11(15)13-6-4-2-3-5-7-13/h9H,2-8H2,1H3
InChIKeyJWDNYJGEHDDNAX-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.62
Rot. Bonds2

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

3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 60692477) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
PubChem CID60692477
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CC(=O)N1CCCCCC1
InChIInChI=1S/C12H18N2O2S/c1-10-9-17-12(16)14(10)8-11(15)13-6-4-2-3-5-7-13/h9H,2-8H2,1H3
InChIKeyJWDNYJGEHDDNAX-UHFFFAOYSA-N
XLogP1.62
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one (CID 60692477) is 3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one is Cc1csc(=O)n1CC(=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is JWDNYJGEHDDNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10-9-17-12(16)14(10)8-11(15)13-6-4-2-3-5-7-13/h9H,2-8H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 254.35 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 60692477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).