N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C29H32N2O5S — CID 93114632

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93114632) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 93114632
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: Cc1ccccc1C(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1sccc1C)C[C@@H]1CCCO1
• InChI: InChI=1S/C29H32N2O5S/c1-20-6-3-4-8-24(20)29(33)31(16-23-7-5-12-34-23)18-28(32)30(17-27-21(2)11-13-37-27)15-22-9-10-25-26(14-22)36-19-35-25/h3-4,6,8-11,13-14,23H,5,7,12,15-19H2,1-2H3/t23-/m0/s1
• InChIKey: NNFOAFGZPHRYFG-QHCPKHFHSA-N
• XLogP: 4.94
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93114632) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide is Cc1ccccc1C(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1sccc1C)C[C@@H]1CCCO1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The InChIKey is NNFOAFGZPHRYFG-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-20-6-3-4-8-24(20)29(33)31(16-23-7-5-12-34-23)18-28(32)30(17-27-21(2)11-13-37-27)15-22-9-10-25-26(14-22)36-19-35-25/h3-4,6,8-11,13-14,23H,5,7,12,15-19H2,1-2H3/t23-/m0/s1.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 520.65 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93114632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).