(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C20H20N6O3S3 — CID 41105996

About (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 41105996) has the molecular formula C20H20N6O3S3 and a molecular weight of 488.62 g/mol. Its IUPAC name is (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 41105996
• Molecular Formula: C20H20N6O3S3
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.08
• IUPAC Name: (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• SMILES: Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)cc1C
• InChI: InChI=1S/C20H20N6O3S3/c1-11-3-4-14(7-12(11)2)26-9-13(8-16(26)28)17(29)23-19-24-25-20(32-19)31-10-15(27)22-18-21-5-6-30-18/h3-7,13H,8-10H2,1-2H3,(H,21,22,27)(H,23,24,29)/t13-/m1/s1
• InChIKey: CWHBNDVZBOYIAF-CYBMUJFWSA-N
• XLogP: 3.33
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 41105996) is (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)cc1C.

What is the InChIKey of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is CWHBNDVZBOYIAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N6O3S3/c1-11-3-4-14(7-12(11)2)26-9-13(8-16(26)28)17(29)23-19-24-25-20(32-19)31-10-15(27)22-18-21-5-6-30-18/h3-7,13H,8-10H2,1-2H3,(H,21,22,27)(H,23,24,29)/t13-/m1/s1.

What are the key properties of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 488.62 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 41105996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).