(3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C20H20N6O3S3 — CID 41105923

About (3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 41105923) has the molecular formula C20H20N6O3S3 and a molecular weight of 488.62 g/mol. Its IUPAC name is (3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 41105923
• Molecular Formula: C20H20N6O3S3
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.08
• IUPAC Name: (3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4nc(C)cs4)s3)CC2=O)c1
• InChI: InChI=1S/C20H20N6O3S3/c1-11-4-3-5-14(6-11)26-8-13(7-16(26)28)17(29)23-19-24-25-20(32-19)31-10-15(27)22-18-21-12(2)9-30-18/h3-6,9,13H,7-8,10H2,1-2H3,(H,21,22,27)(H,23,24,29)/t13-/m0/s1
• InChIKey: AZFFXLGBVKHRBI-ZDUSSCGKSA-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 (3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 41105923) is (3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is Cc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4nc(C)cs4)s3)CC2=O)c1.

What is the InChIKey of (3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is AZFFXLGBVKHRBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N6O3S3/c1-11-4-3-5-14(6-11)26-8-13(7-16(26)28)17(29)23-19-24-25-20(32-19)31-10-15(27)22-18-21-12(2)9-30-18/h3-6,9,13H,7-8,10H2,1-2H3,(H,21,22,27)(H,23,24,29)/t13-/m0/s1.

What are the key properties of (3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

(3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-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 (3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41105923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).