5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole

C18H24N2O4S3 — CID 20888740

IUPAC5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCCCCC2)s1
InChIInChI=1S/C18H24N2O4S3/c1-3-26(21,22)18-19-16(17(25-18)20-12-6-4-5-7-13-20)27(23,24)15-10-8-14(2)9-11-15/h8-11H,3-7,12-13H2,1-2H3
InChIKeyOGBOKMQBHRSWCO-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.46
Rot. Bonds5

About 5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole

5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole (PubChem CID 20888740) has the molecular formula C18H24N2O4S3 and a molecular weight of 428.60 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole
PubChem CID20888740
Molecular FormulaC18H24N2O4S3
Molecular Weight428.60 g/mol
Exact Mass428.09
IUPAC Name5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCCCCC2)s1
InChIInChI=1S/C18H24N2O4S3/c1-3-26(21,22)18-19-16(17(25-18)20-12-6-4-5-7-13-20)27(23,24)15-10-8-14(2)9-11-15/h8-11H,3-7,12-13H2,1-2H3
InChIKeyOGBOKMQBHRSWCO-UHFFFAOYSA-N
XLogP3.46
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole?
The IUPAC name of 5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole (CID 20888740) is 5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole.
What is the SMILES notation for 5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole?
The canonical SMILES for 5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole is CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCCCCC2)s1.
What is the InChIKey of 5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole?
The InChIKey is OGBOKMQBHRSWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S3/c1-3-26(21,22)18-19-16(17(25-18)20-12-6-4-5-7-13-20)27(23,24)15-10-8-14(2)9-11-15/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of 5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole?
5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole has a molecular weight of 428.60 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole is sourced from PubChem (CID 20888740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).