2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C26H27FN4O3S — CID 5092514

IUPAC2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C26H27FN4O3S/c1-19-10-13-35-24(19)17-31(16-20-6-8-22(27)9-7-20)25(32)18-30(11-12-34-2)26(33)29-23-5-3-4-21(14-23)15-28/h3-10,13-14H,11-12,16-18H2,1-2H3,(H,29,33)
InChIKeyXHEATIICUQGMNI-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.78
Rot. Bonds10

About 2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5092514) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID5092514
Molecular FormulaC26H27FN4O3S
Molecular Weight494.59 g/mol
Exact Mass494.18
IUPAC Name2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C26H27FN4O3S/c1-19-10-13-35-24(19)17-31(16-20-6-8-22(27)9-7-20)25(32)18-30(11-12-34-2)26(33)29-23-5-3-4-21(14-23)15-28/h3-10,13-14H,11-12,16-18H2,1-2H3,(H,29,33)
InChIKeyXHEATIICUQGMNI-UHFFFAOYSA-N
XLogP4.78
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3563835
N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4662279
2-[(3-cyanophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031194
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)carbamoyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4599559
2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3644659
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031170
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3438236
2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4247267
2-[(3-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4172186
2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031230
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 3549449
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5077236

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 5092514) is 2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is XHEATIICUQGMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3S/c1-19-10-13-35-24(19)17-31(16-20-6-8-22(27)9-7-20)25(32)18-30(11-12-34-2)26(33)29-23-5-3-4-21(14-23)15-28/h3-10,13-14H,11-12,16-18H2,1-2H3,(H,29,33).
What are the key properties of 2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 494.59 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5092514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).