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

C13H19ClN2OS — CID 79764356

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C13H19ClN2OS/c1-9(2)10-3-4-12(17)16(6-5-10)8-11-7-15-13(14)18-11/h7,9-10H,3-6,8H2,1-2H3
InChIKeyOIIITBDYTZQYFA-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.58
Rot. Bonds3

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one (PubChem CID 79764356) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one
PubChem CID79764356
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C13H19ClN2OS/c1-9(2)10-3-4-12(17)16(6-5-10)8-11-7-15-13(14)18-11/h7,9-10H,3-6,8H2,1-2H3
InChIKeyOIIITBDYTZQYFA-UHFFFAOYSA-N
XLogP3.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.58
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-propan-2-ylazepan-2-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one (CID 79764356) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one is CC(C)C1CCC(=O)N(Cc2cnc(Cl)s2)CC1.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one?
The InChIKey is OIIITBDYTZQYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-9(2)10-3-4-12(17)16(6-5-10)8-11-7-15-13(14)18-11/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one has a molecular weight of 286.83 g/mol, XLogP of 3.58, 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-propan-2-ylazepan-2-one is sourced from PubChem (CID 79764356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).