N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide

C27H27FN2O4S — CID 3202779

IUPACN-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide
SMILESO=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H27FN2O4S/c28-19-9-7-18(8-10-19)26(27(32)29-20-4-1-2-5-20)30(25(31)17-22-6-3-15-35-22)21-11-12-23-24(16-21)34-14-13-33-23/h3,6-12,15-16,20,26H,1-2,4-5,13-14,17H2,(H,29,32)
InChIKeyMDLODJPGYUXICW-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.03
Rot. Bonds7

About N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide

N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide (PubChem CID 3202779) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide
PubChem CID3202779
Molecular FormulaC27H27FN2O4S
Molecular Weight494.59 g/mol
Exact Mass494.17
IUPAC NameN-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide
SMILESO=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H27FN2O4S/c28-19-9-7-18(8-10-19)26(27(32)29-20-4-1-2-5-20)30(25(31)17-22-6-3-15-35-22)21-11-12-23-24(16-21)34-14-13-33-23/h3,6-12,15-16,20,26H,1-2,4-5,13-14,17H2,(H,29,32)
InChIKeyMDLODJPGYUXICW-UHFFFAOYSA-N
XLogP5.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Propynoic acid (cyclopentylcarbamoyl-thiophen-2-yl-methyl)-(3,4-dimethoxy-phenyl)-amide
CID 3216692
N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide
CID 3216695
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylthiophene-2-carboxamide
CID 1433190
Thiophene-2-carboxylic acid benzo[1,3]dioxol-5-yl-(cyclohexylcarbamoyl-phenyl-methyl)-amide
CID 3202365
Thiophene-2-carboxylic acid {[(tert-butylcarbamoyl-methyl)-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-carbamoyl]-methyl}-amide
CID 3215627
N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 3215732
N-[2-(3,4-dimethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215889
N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide
CID 3219996
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-N'-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiophen-2-ylmethyl-oxalamide
CID 3221308
N~2~-acetyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methylglycinamide
CID 3240151
N-{1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)amino]-2-oxoethyl}-N-methyl-2-(thiophen-2-yl)acetamide
CID 4989880
CID 11958738
CID 11958738

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide (CID 3202779) is N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide is O=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide?
The InChIKey is MDLODJPGYUXICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c28-19-9-7-18(8-10-19)26(27(32)29-20-4-1-2-5-20)30(25(31)17-22-6-3-15-35-22)21-11-12-23-24(16-21)34-14-13-33-23/h3,6-12,15-16,20,26H,1-2,4-5,13-14,17H2,(H,29,32).
What are the key properties of N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide?
N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 494.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3202779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).