2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole

C17H22N2O4S3 — CID 56510041

IUPAC2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(C)cs3)CC2)cc1
InChIInChI=1S/C17H22N2O4S3/c1-3-25(20,21)15-4-6-16(7-5-15)26(22,23)19-10-8-14(9-11-19)17-18-13(2)12-24-17/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyBTHAIRQQIJDBER-UHFFFAOYSA-N
MW414.57 g/mol
LogP2.81
Rot. Bonds5

About 2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole

2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole (PubChem CID 56510041) has the molecular formula C17H22N2O4S3 and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole
PubChem CID56510041
Molecular FormulaC17H22N2O4S3
Molecular Weight414.57 g/mol
Exact Mass414.07
IUPAC Name2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(C)cs3)CC2)cc1
InChIInChI=1S/C17H22N2O4S3/c1-3-25(20,21)15-4-6-16(7-5-15)26(22,23)19-10-8-14(9-11-19)17-18-13(2)12-24-17/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyBTHAIRQQIJDBER-UHFFFAOYSA-N
XLogP2.81
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole (CID 56510041) is 2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole is CCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(C)cs3)CC2)cc1.
What is the InChIKey of 2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole?
The InChIKey is BTHAIRQQIJDBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S3/c1-3-25(20,21)15-4-6-16(7-5-15)26(22,23)19-10-8-14(9-11-19)17-18-13(2)12-24-17/h4-7,12,14H,3,8-11H2,1-2H3.
What are the key properties of 2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole?
2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole has a molecular weight of 414.57 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 56510041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).