N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide

C20H25N5O3S — CID 97022691

About N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide

N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 97022691) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

• Compound Name: N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
• PubChem CID: 97022691
• Molecular Formula: C20H25N5O3S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.17
• IUPAC Name: N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
• SMILES: CC(C)c1nnc(NC(=O)CCC(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2=O)s1
• InChI: InChI=1S/C20H25N5O3S/c1-12(2)18-23-24-20(29-18)22-17(27)10-9-16(26)21-15-11-13(3)25(19(15)28)14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,21,26)(H,22,24,27)/t13-,15-/m0/s1
• InChIKey: BLEMOXYKISMDNU-ZFWWWQNUSA-N
• XLogP: 2.69
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?

The IUPAC name of N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (CID 97022691) is N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.

What is the SMILES notation for N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?

The canonical SMILES for N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is CC(C)c1nnc(NC(=O)CCC(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2=O)s1.

What is the InChIKey of N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?

The InChIKey is BLEMOXYKISMDNU-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-12(2)18-23-24-20(29-18)22-17(27)10-9-16(26)21-15-11-13(3)25(19(15)28)14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,21,26)(H,22,24,27)/t13-,15-/m0/s1.

What are the key properties of N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?

N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 415.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 97022691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).