1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol

C17H22N2O5S3 — CID 20888745

IUPAC1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(O)CC2)s1
InChIInChI=1S/C17H22N2O5S3/c1-3-26(21,22)17-18-15(16(25-17)19-10-8-13(20)9-11-19)27(23,24)14-6-4-12(2)5-7-14/h4-7,13,20H,3,8-11H2,1-2H3
InChIKeyGRCOAJMYJIIRLX-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.04
Rot. Bonds5

About 1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol

1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol (PubChem CID 20888745) has the molecular formula C17H22N2O5S3 and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol
PubChem CID20888745
Molecular FormulaC17H22N2O5S3
Molecular Weight430.57 g/mol
Exact Mass430.07
IUPAC Name1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(O)CC2)s1
InChIInChI=1S/C17H22N2O5S3/c1-3-26(21,22)17-18-15(16(25-17)19-10-8-13(20)9-11-19)27(23,24)14-6-4-12(2)5-7-14/h4-7,13,20H,3,8-11H2,1-2H3
InChIKeyGRCOAJMYJIIRLX-UHFFFAOYSA-N
XLogP2.04
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol?
The IUPAC name of 1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol (CID 20888745) is 1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol.
What is the SMILES notation for 1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol?
The canonical SMILES for 1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol is CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(O)CC2)s1.
What is the InChIKey of 1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol?
The InChIKey is GRCOAJMYJIIRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S3/c1-3-26(21,22)17-18-15(16(25-17)19-10-8-13(20)9-11-19)27(23,24)14-6-4-12(2)5-7-14/h4-7,13,20H,3,8-11H2,1-2H3.
What are the key properties of 1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol?
1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol has a molecular weight of 430.57 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]piperidin-4-ol is sourced from PubChem (CID 20888745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).