(3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C19H22N4O4S — CID 99990508

About (3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

(3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 99990508) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is (3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 99990508
• Molecular Formula: C19H22N4O4S
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.14
• IUPAC Name: (3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(Nc1nnc([C@@H]2CCCO2)s1)[C@@H]1CC(=O)N(CCc2ccc(O)cc2)C1
• InChI: InChI=1S/C19H22N4O4S/c24-14-5-3-12(4-6-14)7-8-23-11-13(10-16(23)25)17(26)20-19-22-21-18(28-19)15-2-1-9-27-15/h3-6,13,15,24H,1-2,7-11H2,(H,20,22,26)/t13-,15+/m1/s1
• InChIKey: KLSHJIPADOYATF-HIFRSBDPSA-N
• XLogP: 2.12
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 99990508) is (3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nnc([C@@H]2CCCO2)s1)[C@@H]1CC(=O)N(CCc2ccc(O)cc2)C1.

What is the InChIKey of (3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is KLSHJIPADOYATF-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H22N4O4S/c24-14-5-3-12(4-6-14)7-8-23-11-13(10-16(23)25)17(26)20-19-22-21-18(28-19)15-2-1-9-27-15/h3-6,13,15,24H,1-2,7-11H2,(H,20,22,26)/t13-,15+/m1/s1.

What are the key properties of (3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

(3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 99990508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).