2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C28H33F2N3O5S — CID 4048271

IUPAC2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H33F2N3O5S/c1-19-10-14-39-26(19)17-32(11-9-20-5-8-24(37-3)25(15-20)38-4)27(34)18-33(12-13-36-2)28(35)31-23-7-6-21(29)16-22(23)30/h5-8,10,14-16H,9,11-13,17-18H2,1-4H3,(H,31,35)
InChIKeyOMKMNFJYRNEHJE-UHFFFAOYSA-N
MW561.65 g/mol
LogP5.10
Rot. Bonds13

About 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4048271) has the molecular formula C28H33F2N3O5S and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID4048271
Molecular FormulaC28H33F2N3O5S
Molecular Weight561.65 g/mol
Exact Mass561.21
IUPAC Name2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H33F2N3O5S/c1-19-10-14-39-26(19)17-32(11-9-20-5-8-24(37-3)25(15-20)38-4)27(34)18-33(12-13-36-2)28(35)31-23-7-6-21(29)16-22(23)30/h5-8,10,14-16H,9,11-13,17-18H2,1-4H3,(H,31,35)
InChIKeyOMKMNFJYRNEHJE-UHFFFAOYSA-N
XLogP5.10
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4247267
3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4118603
2-[(4-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4305070
2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 42776586
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide
CID 4218551
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3424220
2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4138678
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 4144561
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4616642
4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4570684
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-pentylbenzamide
CID 4062723
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 5010205

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4048271) is 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is OMKMNFJYRNEHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O5S/c1-19-10-14-39-26(19)17-32(11-9-20-5-8-24(37-3)25(15-20)38-4)27(34)18-33(12-13-36-2)28(35)31-23-7-6-21(29)16-22(23)30/h5-8,10,14-16H,9,11-13,17-18H2,1-4H3,(H,31,35).
What are the key properties of 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 561.65 g/mol, XLogP of 5.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4048271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).