(2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide

C20H28N4O2S — CID 7327020

About (2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide

(2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 7327020) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is (2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 7327020
• Molecular Formula: C20H28N4O2S
• Molecular Weight: 388.54 g/mol
• Exact Mass: 388.19
• IUPAC Name: (2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cccc(Cc2nsc(N3CCC[C@@H]3C(=O)N[C@@H](C)C(C)C)n2)c1
• InChI: InChI=1S/C20H28N4O2S/c1-13(2)14(3)21-19(25)17-9-6-10-24(17)20-22-18(23-27-20)12-15-7-5-8-16(11-15)26-4/h5,7-8,11,13-14,17H,6,9-10,12H2,1-4H3,(H,21,25)/t14-,17+/m0/s1
• InChIKey: GURCQTKKXKESSK-WMLDXEAASA-N
• XLogP: 3.27
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.54
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide (CID 7327020) is (2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide is COc1cccc(Cc2nsc(N3CCC[C@@H]3C(=O)N[C@@H](C)C(C)C)n2)c1.

What is the InChIKey of (2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is GURCQTKKXKESSK-WMLDXEAASA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-13(2)14(3)21-19(25)17-9-6-10-24(17)20-22-18(23-27-20)12-15-7-5-8-16(11-15)26-4/h5,7-8,11,13-14,17H,6,9-10,12H2,1-4H3,(H,21,25)/t14-,17+/m0/s1.

What are the key properties of (2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide?

(2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 388.54 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 7327020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).