N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide

C28H31N3O5S — CID 1028798

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1028798) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 1028798
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: Cc1cccc(NC(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cccs2)C[C@@H]2CCCO2)c1
• InChI: InChI=1S/C28H31N3O5S/c1-20-5-2-6-22(13-20)29-28(33)31(16-23-7-3-11-34-23)18-27(32)30(17-24-8-4-12-37-24)15-21-9-10-25-26(14-21)36-19-35-25/h2,4-6,8-10,12-14,23H,3,7,11,15-19H2,1H3,(H,29,33)/t23-/m0/s1
• InChIKey: GWGJZKBRKBQRDJ-QHCPKHFHSA-N
• XLogP: 5.03
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 1028798) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide is Cc1cccc(NC(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cccs2)C[C@@H]2CCCO2)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is GWGJZKBRKBQRDJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-20-5-2-6-22(13-20)29-28(33)31(16-23-7-3-11-34-23)18-27(32)30(17-24-8-4-12-37-24)15-21-9-10-25-26(14-21)36-19-35-25/h2,4-6,8-10,12-14,23H,3,7,11,15-19H2,1H3,(H,29,33)/t23-/m0/s1.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 521.64 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1028798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).