2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide

C29H29N5O6S — CID 3191531

About 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide

2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191531) has the molecular formula C29H29N5O6S and a molecular weight of 575.65 g/mol. Its IUPAC name is 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3191531
• Molecular Formula: C29H29N5O6S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.18
• IUPAC Name: 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)C(C(=O)NCC1CCCO1)c1sccc1C)OCO2
• InChI: InChI=1S/C29H29N5O6S/c1-17-9-11-41-28(17)27(29(37)30-14-19-6-5-10-38-19)34(23-13-25-24(39-16-40-25)12-20(23)18(2)35)26(36)15-33-22-8-4-3-7-21(22)31-32-33/h3-4,7-9,11-13,19,27H,5-6,10,14-16H2,1-2H3,(H,30,37)
• InChIKey: VQDYULPGHARSDC-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 124.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191531) is 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide is CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)C(C(=O)NCC1CCCO1)c1sccc1C)OCO2.

What is the InChIKey of 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is VQDYULPGHARSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O6S/c1-17-9-11-41-28(17)27(29(37)30-14-19-6-5-10-38-19)34(23-13-25-24(39-16-40-25)12-20(23)18(2)35)26(36)15-33-22-8-4-3-7-21(22)31-32-33/h3-4,7-9,11-13,19,27H,5-6,10,14-16H2,1-2H3,(H,30,37).

What are the key properties of 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide?

2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 575.65 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).