1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one

C12H17ClN2OS — CID 79764222

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one
SMILESCCC1CCC(=O)N(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C12H17ClN2OS/c1-2-9-3-4-11(16)15(6-5-9)8-10-7-14-12(13)17-10/h7,9H,2-6,8H2,1H3
InChIKeyPMCWAEPIWXKCPX-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.34
Rot. Bonds3

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one (PubChem CID 79764222) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one
PubChem CID79764222
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one
SMILESCCC1CCC(=O)N(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C12H17ClN2OS/c1-2-9-3-4-11(16)15(6-5-9)8-10-7-14-12(13)17-10/h7,9H,2-6,8H2,1H3
InChIKeyPMCWAEPIWXKCPX-UHFFFAOYSA-N
XLogP3.34
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one (CID 79764222) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one is CCC1CCC(=O)N(Cc2cnc(Cl)s2)CC1.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one?
The InChIKey is PMCWAEPIWXKCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-2-9-3-4-11(16)15(6-5-9)8-10-7-14-12(13)17-10/h7,9H,2-6,8H2,1H3.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one has a molecular weight of 272.80 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylazepan-2-one is sourced from PubChem (CID 79764222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).