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

C19H26N2O4S3 — CID 20888746

IUPAC5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CC(C)CC(C)C2)s1
InChIInChI=1S/C19H26N2O4S3/c1-5-27(22,23)19-20-17(28(24,25)16-8-6-13(2)7-9-16)18(26-19)21-11-14(3)10-15(4)12-21/h6-9,14-15H,5,10-12H2,1-4H3
InChIKeyOVBCCBRTWGXTLH-UHFFFAOYSA-N
MW442.63 g/mol
LogP3.56
Rot. Bonds5

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

5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole (PubChem CID 20888746) has the molecular formula C19H26N2O4S3 and a molecular weight of 442.63 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole
PubChem CID20888746
Molecular FormulaC19H26N2O4S3
Molecular Weight442.63 g/mol
Exact Mass442.11
IUPAC Name5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CC(C)CC(C)C2)s1
InChIInChI=1S/C19H26N2O4S3/c1-5-27(22,23)19-20-17(28(24,25)16-8-6-13(2)7-9-16)18(26-19)21-11-14(3)10-15(4)12-21/h6-9,14-15H,5,10-12H2,1-4H3
InChIKeyOVBCCBRTWGXTLH-UHFFFAOYSA-N
XLogP3.56
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole?
The IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole (CID 20888746) is 5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole.
What is the SMILES notation for 5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole?
The canonical SMILES for 5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole is CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CC(C)CC(C)C2)s1.
What is the InChIKey of 5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole?
The InChIKey is OVBCCBRTWGXTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S3/c1-5-27(22,23)19-20-17(28(24,25)16-8-6-13(2)7-9-16)18(26-19)21-11-14(3)10-15(4)12-21/h6-9,14-15H,5,10-12H2,1-4H3.
What are the key properties of 5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole?
5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole has a molecular weight of 442.63 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidin-1-yl)-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazole is sourced from PubChem (CID 20888746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).