3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide

C22H21ClN4O5 — CID 92898154

About 3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide

3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide (PubChem CID 92898154) has the molecular formula C22H21ClN4O5 and a molecular weight of 456.89 g/mol. Its IUPAC name is 3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
• PubChem CID: 92898154
• Molecular Formula: C22H21ClN4O5
• Molecular Weight: 456.89 g/mol
• Exact Mass: 456.12
• IUPAC Name: 3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
• SMILES: CCOc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(OC)c(Cl)c4)o3)CC2=O)cc1
• InChI: InChI=1S/C22H21ClN4O5/c1-3-31-16-7-5-15(6-8-16)27-12-14(11-19(27)28)21-25-26-22(32-21)24-20(29)13-4-9-18(30-2)17(23)10-13/h4-10,14H,3,11-12H2,1-2H3,(H,24,26,29)/t14-/m0/s1
• InChIKey: UCQYCTISFGFBIN-AWEZNQCLSA-N
• XLogP: 3.90
• TPSA: 106.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.89
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide?

The IUPAC name of 3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide (CID 92898154) is 3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide.

What is the SMILES notation for 3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide?

The canonical SMILES for 3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide is CCOc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(OC)c(Cl)c4)o3)CC2=O)cc1.

What is the InChIKey of 3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide?

The InChIKey is UCQYCTISFGFBIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21ClN4O5/c1-3-31-16-7-5-15(6-8-16)27-12-14(11-19(27)28)21-25-26-22(32-21)24-20(29)13-4-9-18(30-2)17(23)10-13/h4-10,14H,3,11-12H2,1-2H3,(H,24,26,29)/t14-/m0/s1.

What are the key properties of 3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide?

3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide has a molecular weight of 456.89 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 92898154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).