(3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol

C21H22N2O4S — CID 92595363

IUPAC(3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol
SMILESCOc1ccc(C2=C(c3ccccc3)C(N3CCC[C@H](O)C3)=NS2(=O)=O)cc1
InChIInChI=1S/C21H22N2O4S/c1-27-18-11-9-16(10-12-18)20-19(15-6-3-2-4-7-15)21(22-28(20,25)26)23-13-5-8-17(24)14-23/h2-4,6-7,9-12,17,24H,5,8,13-14H2,1H3/t17-/m0/s1
InChIKeyGYEQIIZGDMDTMM-KRWDZBQOSA-N
MW398.48 g/mol
LogP2.76
Rot. Bonds3

About (3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol

(3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol (PubChem CID 92595363) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol
PubChem CID92595363
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol
SMILESCOc1ccc(C2=C(c3ccccc3)C(N3CCC[C@H](O)C3)=NS2(=O)=O)cc1
InChIInChI=1S/C21H22N2O4S/c1-27-18-11-9-16(10-12-18)20-19(15-6-3-2-4-7-15)21(22-28(20,25)26)23-13-5-8-17(24)14-23/h2-4,6-7,9-12,17,24H,5,8,13-14H2,1H3/t17-/m0/s1
InChIKeyGYEQIIZGDMDTMM-KRWDZBQOSA-N
XLogP2.76
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol (CID 92595363) is (3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol is COc1ccc(C2=C(c3ccccc3)C(N3CCC[C@H](O)C3)=NS2(=O)=O)cc1.
What is the InChIKey of (3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol?
The InChIKey is GYEQIIZGDMDTMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-27-18-11-9-16(10-12-18)20-19(15-6-3-2-4-7-15)21(22-28(20,25)26)23-13-5-8-17(24)14-23/h2-4,6-7,9-12,17,24H,5,8,13-14H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol?
(3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol has a molecular weight of 398.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-yl]piperidin-3-ol is sourced from PubChem (CID 92595363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).