3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide

C23H23N3O4S2 — CID 26341331

About 3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide

3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 26341331) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide
• PubChem CID: 26341331
• Molecular Formula: C23H23N3O4S2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.11
• IUPAC Name: 3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide
• SMILES: O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCc1csc(-c2cccs2)n1
• InChI: InChI=1S/C23H23N3O4S2/c27-20(24-12-16-13-32-22(25-16)19-2-1-9-31-19)5-7-23(8-6-21(28)26-23)11-15-3-4-17-18(10-15)30-14-29-17/h1-4,9-10,13H,5-8,11-12,14H2,(H,24,27)(H,26,28)/t23-/m1/s1
• InChIKey: FPPZRWYGFQEVGU-HSZRJFAPSA-N
• XLogP: 3.89
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide?

The IUPAC name of 3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide (CID 26341331) is 3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide.

What is the SMILES notation for 3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide?

The canonical SMILES for 3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide is O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCc1csc(-c2cccs2)n1.

What is the InChIKey of 3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide?

The InChIKey is FPPZRWYGFQEVGU-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c27-20(24-12-16-13-32-22(25-16)19-2-1-9-31-19)5-7-23(8-6-21(28)26-23)11-15-3-4-17-18(10-15)30-14-29-17/h1-4,9-10,13H,5-8,11-12,14H2,(H,24,27)(H,26,28)/t23-/m1/s1.

What are the key properties of 3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide?

3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 469.59 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 26341331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).