(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

C20H17N3O4S2 — CID 41136120

About (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 41136120) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
• PubChem CID: 41136120
• Molecular Formula: C20H17N3O4S2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.07
• IUPAC Name: (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
• SMILES: O=C(Nc1nc(-c2cccs2)cs1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C20H17N3O4S2/c24-18-8-12(10-23(18)13-3-4-15-16(9-13)27-6-5-26-15)19(25)22-20-21-14(11-29-20)17-2-1-7-28-17/h1-4,7,9,11-12H,5-6,8,10H2,(H,21,22,25)/t12-/m1/s1
• InChIKey: QOMCMBLVBVNGOM-GFCCVEGCSA-N
• XLogP: 3.63
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 41136120) is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is O=C(Nc1nc(-c2cccs2)cs1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?

The InChIKey is QOMCMBLVBVNGOM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c24-18-8-12(10-23(18)13-3-4-15-16(9-13)27-6-5-26-15)19(25)22-20-21-14(11-29-20)17-2-1-7-28-17/h1-4,7,9,11-12H,5-6,8,10H2,(H,21,22,25)/t12-/m1/s1.

What are the key properties of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 41136120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).