N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C22H17F2N5O2S2 — CID 40827036

IUPACN-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)c2cccs2)n1-c1ccc(F)cc1)Nc1ccccc1F
InChIInChI=1S/C22H17F2N5O2S2/c23-14-7-9-15(10-8-14)29-19(12-25-21(31)18-6-3-11-32-18)27-28-22(29)33-13-20(30)26-17-5-2-1-4-16(17)24/h1-11H,12-13H2,(H,25,31)(H,26,30)
InChIKeyKFCCMYBVJZKLCX-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.27
Rot. Bonds8

About N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 40827036) has the molecular formula C22H17F2N5O2S2 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID40827036
Molecular FormulaC22H17F2N5O2S2
Molecular Weight485.54 g/mol
Exact Mass485.08
IUPAC NameN-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)c2cccs2)n1-c1ccc(F)cc1)Nc1ccccc1F
InChIInChI=1S/C22H17F2N5O2S2/c23-14-7-9-15(10-8-14)29-19(12-25-21(31)18-6-3-11-32-18)27-28-22(29)33-13-20(30)26-17-5-2-1-4-16(17)24/h1-11H,12-13H2,(H,25,31)(H,26,30)
InChIKeyKFCCMYBVJZKLCX-UHFFFAOYSA-N
XLogP4.27
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910748
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910713
N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 44911791
N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4188331
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4192146
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2357566
2,5-dichloro-N-[[4-(3,4-dichlorophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910986
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 40998930
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4132277
N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44911183
N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4053031
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 4097903

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 40827036) is N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is O=C(CSc1nnc(CNC(=O)c2cccs2)n1-c1ccc(F)cc1)Nc1ccccc1F.
What is the InChIKey of N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is KFCCMYBVJZKLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O2S2/c23-14-7-9-15(10-8-14)29-19(12-25-21(31)18-6-3-11-32-18)27-28-22(29)33-13-20(30)26-17-5-2-1-4-16(17)24/h1-11H,12-13H2,(H,25,31)(H,26,30).
What are the key properties of N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 40827036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).