(3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide

C20H26N4O4S — CID 9373758

About (3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 9373758) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is (3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 9373758
• Molecular Formula: C20H26N4O4S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.17
• IUPAC Name: (3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: COC[C@H](C)N1C[C@@H](C(=O)Nc2nnc(CCc3ccc(OC)cc3)s2)CC1=O
• InChI: InChI=1S/C20H26N4O4S/c1-13(12-27-2)24-11-15(10-18(24)25)19(26)21-20-23-22-17(29-20)9-6-14-4-7-16(28-3)8-5-14/h4-5,7-8,13,15H,6,9-12H2,1-3H3,(H,21,23,26)/t13-,15-/m0/s1
• InChIKey: DMZPYZBDTKRPEE-ZFWWWQNUSA-N
• XLogP: 2.15
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 9373758) is (3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide is COC[C@H](C)N1C[C@@H](C(=O)Nc2nnc(CCc3ccc(OC)cc3)s2)CC1=O.

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

The InChIKey is DMZPYZBDTKRPEE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-13(12-27-2)24-11-15(10-18(24)25)19(26)21-20-23-22-17(29-20)9-6-14-4-7-16(28-3)8-5-14/h4-5,7-8,13,15H,6,9-12H2,1-3H3,(H,21,23,26)/t13-,15-/m0/s1.

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

(3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9373758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).