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

C11H15ClN2OS — CID 79764355

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methylazepan-2-one
SMILESCC1CCC(=O)N(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C11H15ClN2OS/c1-8-2-3-10(15)14(5-4-8)7-9-6-13-11(12)16-9/h6,8H,2-5,7H2,1H3
InChIKeyUPJMWCKAJKRGHP-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.95
Rot. Bonds2

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methylazepan-2-one (PubChem CID 79764355) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methylazepan-2-one.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methylazepan-2-one
PubChem CID79764355
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methylazepan-2-one
SMILESCC1CCC(=O)N(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C11H15ClN2OS/c1-8-2-3-10(15)14(5-4-8)7-9-6-13-11(12)16-9/h6,8H,2-5,7H2,1H3
InChIKeyUPJMWCKAJKRGHP-UHFFFAOYSA-N
XLogP2.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.95
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-methylazepan-2-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methylazepan-2-one (CID 79764355) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methylazepan-2-one.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methylazepan-2-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methylazepan-2-one is CC1CCC(=O)N(Cc2cnc(Cl)s2)CC1.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methylazepan-2-one?
The InChIKey is UPJMWCKAJKRGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-8-2-3-10(15)14(5-4-8)7-9-6-13-11(12)16-9/h6,8H,2-5,7H2,1H3.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methylazepan-2-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methylazepan-2-one has a molecular weight of 258.77 g/mol, XLogP of 2.95, 2 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-methylazepan-2-one is sourced from PubChem (CID 79764355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).