N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide

C29H28N2O4S — CID 4188011

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide (PubChem CID 4188011) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
• PubChem CID: 4188011
• Molecular Formula: C29H28N2O4S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.18
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
• SMILES: CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C29H28N2O4S/c1-20(2)31(29(33)24-11-10-22-6-3-4-7-23(22)15-24)18-28(32)30(17-25-8-5-13-36-25)16-21-9-12-26-27(14-21)35-19-34-26/h3-15,20H,16-19H2,1-2H3
• InChIKey: BXTCNROLNYUQNI-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide (CID 4188011) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide is CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc2ccccc2c1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide?

The InChIKey is BXTCNROLNYUQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-20(2)31(29(33)24-11-10-22-6-3-4-7-23(22)15-24)18-28(32)30(17-25-8-5-13-36-25)16-21-9-12-26-27(14-21)35-19-34-26/h3-15,20H,16-19H2,1-2H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide is sourced from PubChem (CID 4188011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).