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

C27H28N2O4S — CID 3202918

IUPAC2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-phenylacetamide
SMILESO=C(NC1CCCC1)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1
InChIInChI=1S/C27H28N2O4S/c30-25(16-22-11-6-14-34-22)29(17-19-12-13-23-24(15-19)33-18-32-23)26(20-7-2-1-3-8-20)27(31)28-21-9-4-5-10-21/h1-3,6-8,11-15,21,26H,4-5,9-10,16-18H2,(H,28,31)
InChIKeyQSZVAXILXNBHMB-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.85
Rot. Bonds8

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

2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-phenylacetamide (PubChem CID 3202918) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-phenylacetamide
PubChem CID3202918
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-phenylacetamide
SMILESO=C(NC1CCCC1)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1
InChIInChI=1S/C27H28N2O4S/c30-25(16-22-11-6-14-34-22)29(17-19-12-13-23-24(15-19)33-18-32-23)26(20-7-2-1-3-8-20)27(31)28-21-9-4-5-10-21/h1-3,6-8,11-15,21,26H,4-5,9-10,16-18H2,(H,28,31)
InChIKeyQSZVAXILXNBHMB-UHFFFAOYSA-N
XLogP4.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

AP-521
CID 9887401
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-thiophen-2-ylpropanamide
CID 44274134
N-Benzo[1,3]dioxol-5-ylmethyl-3-thiophen-2-yl-acrylamide
CID 784454
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 2206758
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](2-thienyl)methanone
CID 670283
N-[(1E)-1-(1,3-benzodioxol-5-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 1910647
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-thienyl)acetamide
CID 2970888
[(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 24742317
(4R)-2-(1,3-benzodioxol-5-yl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide
CID 24997093
N-{[3-(5-{[(3S)-3-methyl-1-piperazinyl]methyl}-2-thienyl)phenyl]methyl}-1,3-benzodioxole-5-carboxamide
CID 44573305
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-2-thiophenecarboxamide
CID 4243180
1-(1,3-Benzodioxol-5-ylmethyl)-4-[3-(2-thienyl)acryloyl]piperazine
CID 1347485

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-phenylacetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-phenylacetamide (CID 3202918) is 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-phenylacetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-phenylacetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-phenylacetamide is O=C(NC1CCCC1)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-cyclopentyl-2-phenylacetamide?
The InChIKey is QSZVAXILXNBHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c30-25(16-22-11-6-14-34-22)29(17-19-12-13-23-24(15-19)33-18-32-23)26(20-7-2-1-3-8-20)27(31)28-21-9-4-5-10-21/h1-3,6-8,11-15,21,26H,4-5,9-10,16-18H2,(H,28,31).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-phenylacetamide?
2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-phenylacetamide has a molecular weight of 476.60 g/mol, XLogP of 4.85, 8 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-cyclopentyl-2-phenylacetamide is sourced from PubChem (CID 3202918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).