2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide

C29H33N3O4S — CID 3184889

IUPAC2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C29H33N3O4S/c1-20(33)30-23-12-14-24(15-13-23)32(27(34)19-26-9-6-18-37-26)28(21-10-16-25(36-2)17-11-21)29(35)31-22-7-4-3-5-8-22/h6,9-18,22,28H,3-5,7-8,19H2,1-2H3,(H,30,33)(H,31,35)
InChIKeyDAUQZMYWUZBLPC-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.48
Rot. Bonds9

About 2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide

2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (PubChem CID 3184889) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
PubChem CID3184889
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C29H33N3O4S/c1-20(33)30-23-12-14-24(15-13-23)32(27(34)19-26-9-6-18-37-26)28(21-10-16-25(36-2)17-11-21)29(35)31-22-7-4-3-5-8-22/h6,9-18,22,28H,3-5,7-8,19H2,1-2H3,(H,30,33)(H,31,35)
InChIKeyDAUQZMYWUZBLPC-UHFFFAOYSA-N
XLogP5.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3202734
2-(4-chlorophenyl)-N-cyclopentyl-2-(4-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202552
N-cyclopentyl-2-(4-methoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-pyridin-4-ylacetamide
CID 3202593
(2R)-N-cyclohexyl-2-(4-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(4-hydroxyphenyl)acetamide
CID 1168242
(2R)-N-cyclohexyl-2-(3,5-dimethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(4-hydroxyphenyl)acetamide
CID 1168246
N-cyclohexyl-2-(4-methoxyphenyl)-2-[quinolin-3-yl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3184897
2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 3191007
(2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 25309791
2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3202731
(2R)-N-cyclohexyl-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 1167840
2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclopentyl-2-(4-methylphenyl)acetamide
CID 3202897
methyl 4-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3184916

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (CID 3184889) is 2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of 2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The InChIKey is DAUQZMYWUZBLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-20(33)30-23-12-14-24(15-13-23)32(27(34)19-26-9-6-18-37-26)28(21-10-16-25(36-2)17-11-21)29(35)31-22-7-4-3-5-8-22/h6,9-18,22,28H,3-5,7-8,19H2,1-2H3,(H,30,33)(H,31,35).
What are the key properties of 2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide has a molecular weight of 519.67 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3184889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).