N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide

C27H23FN2O2S — CID 46052687

IUPACN-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
SMILESCc1cccc(CN(C(=O)c2cccs2)c2ccc(CC(=O)Nc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C27H23FN2O2S/c1-19-4-2-5-21(16-19)18-30(27(32)25-6-3-15-33-25)24-13-7-20(8-14-24)17-26(31)29-23-11-9-22(28)10-12-23/h2-16H,17-18H2,1H3,(H,29,31)
InChIKeyFMUKSFKHTAJNCX-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.22
Rot. Bonds7

About N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide

N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide (PubChem CID 46052687) has the molecular formula C27H23FN2O2S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
PubChem CID46052687
Molecular FormulaC27H23FN2O2S
Molecular Weight458.56 g/mol
Exact Mass458.15
IUPAC NameN-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
SMILESCc1cccc(CN(C(=O)c2cccs2)c2ccc(CC(=O)Nc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C27H23FN2O2S/c1-19-4-2-5-21(16-19)18-30(27(32)25-6-3-15-33-25)24-13-7-20(8-14-24)17-26(31)29-23-11-9-22(28)10-12-23/h2-16H,17-18H2,1H3,(H,29,31)
InChIKeyFMUKSFKHTAJNCX-UHFFFAOYSA-N
XLogP6.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 46046328
N-[4-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 42852784
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide
CID 46046591
N-[4-[2-(3-methylanilino)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 46046309
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]thiophene-2-carboxamide
CID 46052688
N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide
CID 46046522
N-[4-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 42852782
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide
CID 46046322
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 46046849
N-[4-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]propanamide
CID 46045989
N-benzyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46046062
N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 42859460

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide (CID 46052687) is N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide is Cc1cccc(CN(C(=O)c2cccs2)c2ccc(CC(=O)Nc3ccc(F)cc3)cc2)c1.
What is the InChIKey of N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is FMUKSFKHTAJNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O2S/c1-19-4-2-5-21(16-19)18-30(27(32)25-6-3-15-33-25)24-13-7-20(8-14-24)17-26(31)29-23-11-9-22(28)10-12-23/h2-16H,17-18H2,1H3,(H,29,31).
What are the key properties of N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 46052687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).