N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole

C31H35N3O4S — CID 162192619

About N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole

N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole (PubChem CID 162192619) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole.

Molecular Properties

• Compound Name: N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole
• PubChem CID: 162192619
• Molecular Formula: C31H35N3O4S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.23
• IUPAC Name: N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole
• SMILES: CC(C)CNC(=O)[C@@H](Cc1ccc2occc2c1)NC(=O)c1ccc2occc2c1.Cc1csc(C(C)C)n1
• InChI: InChI=1S/C24H24N2O4.C7H11NS/c1-15(2)14-25-24(28)20(12-16-3-5-21-17(11-16)7-9-29-21)26-23(27)19-4-6-22-18(13-19)8-10-30-22;1-5(2)7-8-6(3)4-9-7/h3-11,13,15,20H,12,14H2,1-2H3,(H,25,28)(H,26,27);4-5H,1-3H3/t20-;/m1./s1
• InChIKey: ZQMYZPBJSRFFMX-VEIFNGETSA-N
• XLogP: 6.87
• TPSA: 97.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole?

The IUPAC name of N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole (CID 162192619) is N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole.

What is the SMILES notation for N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole?

The canonical SMILES for N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole is CC(C)CNC(=O)[C@@H](Cc1ccc2occc2c1)NC(=O)c1ccc2occc2c1.Cc1csc(C(C)C)n1.

What is the InChIKey of N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole?

The InChIKey is ZQMYZPBJSRFFMX-VEIFNGETSA-N. The full InChI is InChI=1S/C24H24N2O4.C7H11NS/c1-15(2)14-25-24(28)20(12-16-3-5-21-17(11-16)7-9-29-21)26-23(27)19-4-6-22-18(13-19)8-10-30-22;1-5(2)7-8-6(3)4-9-7/h3-11,13,15,20H,12,14H2,1-2H3,(H,25,28)(H,26,27);4-5H,1-3H3/t20-;/m1./s1.

What are the key properties of N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole?

N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole has a molecular weight of 545.71 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(1-benzofuran-5-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-1-benzofuran-5-carboxamide;4-methyl-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 162192619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).