[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

C17H19ClN2O4S — CID 121021611

IUPAC[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C17H19ClN2O4S/c1-11-16(12(2)24-19-11)17(21)20-8-7-15(25(22,23)10-9-20)13-5-3-4-6-14(13)18/h3-6,15H,7-10H2,1-2H3
InChIKeyYAZOOEQORYIQRB-UHFFFAOYSA-N
MW382.87 g/mol
LogP2.95
Rot. Bonds2

About [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (PubChem CID 121021611) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
PubChem CID121021611
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Name[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C17H19ClN2O4S/c1-11-16(12(2)24-19-11)17(21)20-8-7-15(25(22,23)10-9-20)13-5-3-4-6-14(13)18/h3-6,15H,7-10H2,1-2H3
InChIKeyYAZOOEQORYIQRB-UHFFFAOYSA-N
XLogP2.95
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191533
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylphenyl)methanone
CID 121192791
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methylthiophen-2-yl)methanone
CID 119104448
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2-methoxyphenyl)methanone
CID 121192796
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-phenylphenyl)methanone
CID 121192839
[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 95053533
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 121192880
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 119104461
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 121192829
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone
CID 121192906

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (CID 121021611) is [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is Cc1noc(C)c1C(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1.
What is the InChIKey of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is YAZOOEQORYIQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-11-16(12(2)24-19-11)17(21)20-8-7-15(25(22,23)10-9-20)13-5-3-4-6-14(13)18/h3-6,15H,7-10H2,1-2H3.
What are the key properties of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 382.87 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 121021611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).