N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide

C26H29N3O5S — CID 1028758

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1028758) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 1028758
• Molecular Formula: C26H29N3O5S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.18
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: COc1cccc(NC(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cccs2)C(C)C)c1
• InChI: InChI=1S/C26H29N3O5S/c1-18(2)29(26(31)27-20-6-4-7-21(13-20)32-3)16-25(30)28(15-22-8-5-11-35-22)14-19-9-10-23-24(12-19)34-17-33-23/h4-13,18H,14-17H2,1-3H3,(H,27,31)
• InChIKey: IUGRPHPFPWGNQO-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	4.96
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-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 1028758) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide is COc1cccc(NC(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cccs2)C(C)C)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is IUGRPHPFPWGNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-18(2)29(26(31)27-20-6-4-7-21(13-20)32-3)16-25(30)28(15-22-8-5-11-35-22)14-19-9-10-23-24(12-19)34-17-33-23/h4-13,18H,14-17H2,1-3H3,(H,27,31).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 495.60 g/mol, XLogP of 4.96, 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-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1028758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).