[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone

C21H25ClN2O4S — CID 121193027

IUPAC[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone
SMILESCC(C)COc1ccc(C(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)cn1
InChIInChI=1S/C21H25ClN2O4S/c1-15(2)14-28-20-8-7-16(13-23-20)21(25)24-10-9-19(29(26,27)12-11-24)17-5-3-4-6-18(17)22/h3-8,13,15,19H,9-12,14H2,1-2H3
InChIKeyIKQTXIPZQCLPKM-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.77
Rot. Bonds5

About [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone (PubChem CID 121193027) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone
PubChem CID121193027
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone
SMILESCC(C)COc1ccc(C(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)cn1
InChIInChI=1S/C21H25ClN2O4S/c1-15(2)14-28-20-8-7-16(13-23-20)21(25)24-10-9-19(29(26,27)12-11-24)17-5-3-4-6-18(17)22/h3-8,13,15,19H,9-12,14H2,1-2H3
InChIKeyIKQTXIPZQCLPKM-UHFFFAOYSA-N
XLogP3.77
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone with MolForge

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Related Compounds

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6-cyclopentyloxy-3-pyridinyl)methanone
CID 121021621
[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]-(4-phenylphenyl)methanone
CID 121192839
[4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 121192958
[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]-(3-methylphenyl)methanone
CID 121192791
[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]-(2-methoxyphenyl)methanone
CID 121192796
(4-cyclopropylidenepiperidin-1-yl)-[6-(2-methylpropoxy)-3-pyridinyl]methanone
CID 121187079
[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]-(4-methylthiophen-2-yl)methanone
CID 119104448
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-thiophen-2-ylphenyl)methanone
CID 119104459

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone?
The IUPAC name of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone (CID 121193027) is [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone?
The canonical SMILES for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone is CC(C)COc1ccc(C(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)cn1.
What is the InChIKey of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone?
The InChIKey is IKQTXIPZQCLPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-15(2)14-28-20-8-7-16(13-23-20)21(25)24-10-9-19(29(26,27)12-11-24)17-5-3-4-6-18(17)22/h3-8,13,15,19H,9-12,14H2,1-2H3.
What are the key properties of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone?
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[6-(2-methylpropoxy)-3-pyridinyl]methanone has a molecular weight of 436.96 g/mol, XLogP of 3.77, 5 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]-[6-(2-methylpropoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 121193027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).