(3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C19H19N3O5S — CID 8012074

About (3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 8012074) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 8012074
• Molecular Formula: C19H19N3O5S
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.10
• IUPAC Name: (3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
• SMILES: CC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1C
• InChI: InChI=1S/C19H19N3O5S/c1-10-17(11(2)23)28-19(20-10)21-18(25)12-7-16(24)22(9-12)13-3-4-14-15(8-13)27-6-5-26-14/h3-4,8,12H,5-7,9H2,1-2H3,(H,20,21,25)/t12-/m0/s1
• InChIKey: URQAAGSULJIQCJ-LBPRGKRZSA-N
• XLogP: 2.42
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 8012074) is (3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is CC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1C.

What is the InChIKey of (3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is URQAAGSULJIQCJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-10-17(11(2)23)28-19(20-10)21-18(25)12-7-16(24)22(9-12)13-3-4-14-15(8-13)27-6-5-26-14/h3-4,8,12H,5-7,9H2,1-2H3,(H,20,21,25)/t12-/m0/s1.

What are the key properties of (3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

(3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 8012074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).