2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide

C29H26N2O4S — CID 3201946

IUPAC2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide
SMILESO=C(NCc1ccccc1)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1
InChIInChI=1S/C29H26N2O4S/c32-27(17-24-12-7-15-36-24)31(19-22-13-14-25-26(16-22)35-20-34-25)28(23-10-5-2-6-11-23)29(33)30-18-21-8-3-1-4-9-21/h1-16,28H,17-20H2,(H,30,33)
InChIKeyGHBQTGQOQMJJBQ-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.11
Rot. Bonds9

About 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide

2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide (PubChem CID 3201946) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide
PubChem CID3201946
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide
SMILESO=C(NCc1ccccc1)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1
InChIInChI=1S/C29H26N2O4S/c32-27(17-24-12-7-15-36-24)31(19-22-13-14-25-26(16-22)35-20-34-25)28(23-10-5-2-6-11-23)29(33)30-18-21-8-3-1-4-9-21/h1-16,28H,17-20H2,(H,30,33)
InChIKeyGHBQTGQOQMJJBQ-UHFFFAOYSA-N
XLogP5.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

AP-521
CID 9887401
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N-Benzo[1,3]dioxol-5-ylmethyl-3-thiophen-2-yl-acrylamide
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[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](2-thienyl)methanone
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N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-thienyl)acetamide
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N-{[3-(5-{[(3S)-3-methyl-1-piperazinyl]methyl}-2-thienyl)phenyl]methyl}-1,3-benzodioxole-5-carboxamide
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N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-2-thiophenecarboxamide
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1-(1,3-Benzodioxol-5-ylmethyl)-4-[3-(2-thienyl)acryloyl]piperazine
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1-(1,3-benzodioxol-5-ylmethyl)-4-[(2Z)-3-thien-2-ylprop-2-enoyl]piperazine
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N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-thiophenecarboxamide
CID 2971494
2-{Benzo[1,3]dioxol-5-ylmethyl-[2-(5-thiophen-2-yl-tetrazol-2-yl)-acetyl]-amino}-N-benzyl-2-(4-fluoro-phenyl)-acetamide
CID 3190198

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide (CID 3201946) is 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide is O=C(NCc1ccccc1)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide?
The InChIKey is GHBQTGQOQMJJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c32-27(17-24-12-7-15-36-24)31(19-22-13-14-25-26(16-22)35-20-34-25)28(23-10-5-2-6-11-23)29(33)30-18-21-8-3-1-4-9-21/h1-16,28H,17-20H2,(H,30,33).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide?
2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide has a molecular weight of 498.60 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-benzyl-2-phenylacetamide is sourced from PubChem (CID 3201946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).