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

C25H28FN3O3S — CID 4662279

IUPACN-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C25H28FN3O3S/c1-19-11-14-33-23(19)17-29(16-20-7-4-3-5-8-20)24(30)18-28(12-13-32-2)25(31)27-22-10-6-9-21(26)15-22/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,27,31)
InChIKeyHFYRCEHWWGYHLP-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.90
Rot. Bonds10

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

N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4662279) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID4662279
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC NameN-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C25H28FN3O3S/c1-19-11-14-33-23(19)17-29(16-20-7-4-3-5-8-20)24(30)18-28(12-13-32-2)25(31)27-22-10-6-9-21(26)15-22/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,27,31)
InChIKeyHFYRCEHWWGYHLP-UHFFFAOYSA-N
XLogP4.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 3549449
N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3563835
2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5092514
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3438236
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)carbamoyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4599559
N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4687290
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dichloro-N-(2-methoxyethyl)benzamide
CID 42776528
N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3271245
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-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide
CID 4166505
2-[(3-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4172186

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4662279) is N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is HFYRCEHWWGYHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-19-11-14-33-23(19)17-29(16-20-7-4-3-5-8-20)24(30)18-28(12-13-32-2)25(31)27-22-10-6-9-21(26)15-22/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,27,31).
What are the key properties of N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 469.58 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4662279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).