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

C27H27FN2O4S — CID 3202758

IUPAC2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide
SMILESO=C(NC1CCCC1)C(c1ccccc1F)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1
InChIInChI=1S/C27H27FN2O4S/c28-22-10-4-3-9-21(22)26(27(32)29-19-6-1-2-7-19)30(25(31)15-20-8-5-13-35-20)16-18-11-12-23-24(14-18)34-17-33-23/h3-5,8-14,19,26H,1-2,6-7,15-17H2,(H,29,32)
InChIKeyNXTKPADZCJYJID-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.99
Rot. Bonds8

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

2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide (PubChem CID 3202758) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide
PubChem CID3202758
Molecular FormulaC27H27FN2O4S
Molecular Weight494.59 g/mol
Exact Mass494.17
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide
SMILESO=C(NC1CCCC1)C(c1ccccc1F)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1
InChIInChI=1S/C27H27FN2O4S/c28-22-10-4-3-9-21(22)26(27(32)29-19-6-1-2-7-19)30(25(31)15-20-8-5-13-35-20)16-18-11-12-23-24(14-18)34-17-33-23/h3-5,8-14,19,26H,1-2,6-7,15-17H2,(H,29,32)
InChIKeyNXTKPADZCJYJID-UHFFFAOYSA-N
XLogP4.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-(2-fluorophenyl)-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3202805
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 25310583
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methylthiophen-2-yl)acetamide
CID 25311015
(2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 25309613
(2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide
CID 40786071
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 98102459
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1167803
N-cyclopentyl-2-(2-fluorophenyl)-2-(2-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202815
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 3202405
N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-2-ylacetamide
CID 3191151
N-cyclopentyl-2-(2-fluorophenyl)-2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202828
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide
CID 1437713

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide (CID 3202758) is 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide is O=C(NC1CCCC1)C(c1ccccc1F)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-(2-fluorophenyl)acetamide?
The InChIKey is NXTKPADZCJYJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c28-22-10-4-3-9-21(22)26(27(32)29-19-6-1-2-7-19)30(25(31)15-20-8-5-13-35-20)16-18-11-12-23-24(14-18)34-17-33-23/h3-5,8-14,19,26H,1-2,6-7,15-17H2,(H,29,32).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide?
2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide has a molecular weight of 494.59 g/mol, XLogP of 4.99, 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-(2-fluorophenyl)acetamide is sourced from PubChem (CID 3202758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).