(2S)-5-oxo-N-[4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C19H22N4O6S — CID 42590179

About (2S)-5-oxo-N-[4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

(2S)-5-oxo-N-[4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 42590179) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is (2S)-5-oxo-N-[4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-5-oxo-N-[4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 42590179
• Molecular Formula: C19H22N4O6S
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.13
• IUPAC Name: (2S)-5-oxo-N-[4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(NC(=O)Cc2csc(NC(=O)[C@@H]3CCC(=O)N3)n2)cc(OC)c1OC
• InChI: InChI=1S/C19H22N4O6S/c1-27-13-6-10(7-14(28-2)17(13)29-3)20-16(25)8-11-9-30-19(21-11)23-18(26)12-4-5-15(24)22-12/h6-7,9,12H,4-5,8H2,1-3H3,(H,20,25)(H,22,24)(H,21,23,26)/t12-/m0/s1
• InChIKey: KATXDTHIQQCVSR-LBPRGKRZSA-N
• XLogP: 1.57
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-5-oxo-N-[4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 42590179) is (2S)-5-oxo-N-[4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-5-oxo-N-[4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is COc1cc(NC(=O)Cc2csc(NC(=O)[C@@H]3CCC(=O)N3)n2)cc(OC)c1OC.

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

The InChIKey is KATXDTHIQQCVSR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-27-13-6-10(7-14(28-2)17(13)29-3)20-16(25)8-11-9-30-19(21-11)23-18(26)12-4-5-15(24)22-12/h6-7,9,12H,4-5,8H2,1-3H3,(H,20,25)(H,22,24)(H,21,23,26)/t12-/m0/s1.

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

(2S)-5-oxo-N-[4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 434.47 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-oxo-N-[4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42590179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).