(3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide

C18H21ClN4O3S — CID 9365380

About (3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 9365380) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is (3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 9365380
• Molecular Formula: C18H21ClN4O3S
• Molecular Weight: 408.91 g/mol
• Exact Mass: 408.10
• IUPAC Name: (3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: COC[C@@H](C)N1C[C@@H](C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)CC1=O
• InChI: InChI=1S/C18H21ClN4O3S/c1-11(10-26-2)23-9-13(8-16(23)24)17(25)20-18-22-21-15(27-18)7-12-3-5-14(19)6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,20,22,25)/t11-,13+/m1/s1
• InChIKey: GCPGFNSVIJHNGO-YPMHNXCESA-N
• XLogP: 2.60
• TPSA: 84.42 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	408.91
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 9365380) is (3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide is COC[C@@H](C)N1C[C@@H](C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)CC1=O.

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

The InChIKey is GCPGFNSVIJHNGO-YPMHNXCESA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-11(10-26-2)23-9-13(8-16(23)24)17(25)20-18-22-21-15(27-18)7-12-3-5-14(19)6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,20,22,25)/t11-,13+/m1/s1.

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

(3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9365380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).