N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide

C36H32N6O4S — CID 3548043

About N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 3548043) has the molecular formula C36H32N6O4S and a molecular weight of 644.76 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 3548043
• Molecular Formula: C36H32N6O4S
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.22
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2nc(-c3ccccc3)cs2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C36H32N6O4S/c1-23(2)24-12-14-26(15-13-24)35(36(44)37-27-16-17-31-32(18-27)46-22-45-31)41(19-33-38-29(21-47-33)25-8-4-3-5-9-25)34(43)20-42-30-11-7-6-10-28(30)39-40-42/h3-18,21,23,35H,19-20,22H2,1-2H3,(H,37,44)
• InChIKey: KXIDBUHIHCAYPV-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide (CID 3548043) is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2nc(-c3ccccc3)cs2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide?

The InChIKey is KXIDBUHIHCAYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O4S/c1-23(2)24-12-14-26(15-13-24)35(36(44)37-27-16-17-31-32(18-27)46-22-45-31)41(19-33-38-29(21-47-33)25-8-4-3-5-9-25)34(43)20-42-30-11-7-6-10-28(30)39-40-42/h3-18,21,23,35H,19-20,22H2,1-2H3,(H,37,44).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide?

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 644.76 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 3548043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).