N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide

C29H32FN3O2S — CID 143868899

IUPACN-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide
SMILESC/C=C(/SC)N(c1ccc(F)cc1)c1cc(C(=O)Nc2ccc(C(=O)N(CC)CC)cc2)ccc1C
InChIInChI=1S/C29H32FN3O2S/c1-6-27(36-5)33(25-17-13-23(30)14-18-25)26-19-22(10-9-20(26)4)28(34)31-24-15-11-21(12-16-24)29(35)32(7-2)8-3/h6,9-19H,7-8H2,1-5H3,(H,31,34)/b27-6+
InChIKeyXATJNOWNLFKLIL-ASFRMHBNSA-N
MW505.66 g/mol
LogP7.23
Rot. Bonds9

About N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide

N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide (PubChem CID 143868899) has the molecular formula C29H32FN3O2S and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide
PubChem CID143868899
Molecular FormulaC29H32FN3O2S
Molecular Weight505.66 g/mol
Exact Mass505.22
IUPAC NameN-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide
SMILESC/C=C(/SC)N(c1ccc(F)cc1)c1cc(C(=O)Nc2ccc(C(=O)N(CC)CC)cc2)ccc1C
InChIInChI=1S/C29H32FN3O2S/c1-6-27(36-5)33(25-17-13-23(30)14-18-25)26-19-22(10-9-20(26)4)28(34)31-24-15-11-21(12-16-24)29(35)32(7-2)8-3/h6,9-19H,7-8H2,1-5H3,(H,31,34)/b27-6+
InChIKeyXATJNOWNLFKLIL-ASFRMHBNSA-N
XLogP7.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide
CID 143868964
3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide
CID 143868957
1-N-(4-acetamidophenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048426
2-bromo-N-[4-(diethylcarbamoyl)phenyl]-4-fluorobenzamide
CID 9193061
1-N-(3,4-difluorophenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048473
N-[4-(diethylcarbamoyl)phenyl]-2,4,6-trimethylbenzamide
CID 112793726
N-[4-(diethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 39694099
ethyl 4-[[4-(diethylcarbamoyl)benzoyl]amino]benzoate
CID 109048450
5-bromo-N-[4-(diethylcarbamoyl)phenyl]thiophene-3-carboxamide
CID 94042730
4-[[4-(difluoromethylsulfanyl)benzoyl]amino]-N,N-diethylbenzamide
CID 24617722
methyl 4-[[4-(diethylcarbamoyl)benzoyl]amino]benzoate
CID 109048429
3-amino-N-[4-(diethylamino)phenyl]-4-methylbenzamide
CID 28723656

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide?
The IUPAC name of N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide (CID 143868899) is N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide.
What is the SMILES notation for N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide?
The canonical SMILES for N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide is C/C=C(/SC)N(c1ccc(F)cc1)c1cc(C(=O)Nc2ccc(C(=O)N(CC)CC)cc2)ccc1C.
What is the InChIKey of N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide?
The InChIKey is XATJNOWNLFKLIL-ASFRMHBNSA-N. The full InChI is InChI=1S/C29H32FN3O2S/c1-6-27(36-5)33(25-17-13-23(30)14-18-25)26-19-22(10-9-20(26)4)28(34)31-24-15-11-21(12-16-24)29(35)32(7-2)8-3/h6,9-19H,7-8H2,1-5H3,(H,31,34)/b27-6+.
What are the key properties of N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide?
N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide has a molecular weight of 505.66 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide is sourced from PubChem (CID 143868899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).