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

C24H32N2O4S — CID 4172240

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

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide (PubChem CID 4172240) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide
• PubChem CID: 4172240
• Molecular Formula: C24H32N2O4S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.21
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide
• SMILES: CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C24H32N2O4S/c1-17(2)26(22(27)12-24(3,4)5)15-23(28)25(14-19-7-6-10-31-19)13-18-8-9-20-21(11-18)30-16-29-20/h6-11,17H,12-16H2,1-5H3
• InChIKey: MZRFMMJEYLJFFJ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	4.68
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]-3,3-dimethyl-N-propan-2-ylbutanamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide (CID 4172240) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide.

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

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

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

The InChIKey is MZRFMMJEYLJFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-17(2)26(22(27)12-24(3,4)5)15-23(28)25(14-19-7-6-10-31-19)13-18-8-9-20-21(11-18)30-16-29-20/h6-11,17H,12-16H2,1-5H3.

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

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide has a molecular weight of 444.60 g/mol, XLogP of 4.68, 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]-3,3-dimethyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 4172240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).