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

C22H17F2N5O2S2 — CID 4259214

IUPACN-[[5-[2-(4-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)Nc1ccc(F)cc1
InChIInChI=1S/C22H17F2N5O2S2/c23-14-3-7-16(8-4-14)26-20(30)13-33-22-28-27-19(12-25-21(31)18-2-1-11-32-18)29(22)17-9-5-15(24)6-10-17/h1-11H,12-13H2,(H,25,31)(H,26,30)
InChIKeyUQKIEHQZLOYTMM-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.27
Rot. Bonds8

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

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 4259214) has the molecular formula C22H17F2N5O2S2 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID4259214
Molecular FormulaC22H17F2N5O2S2
Molecular Weight485.54 g/mol
Exact Mass485.08
IUPAC NameN-[[5-[2-(4-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)Nc1ccc(F)cc1
InChIInChI=1S/C22H17F2N5O2S2/c23-14-3-7-16(8-4-14)26-20(30)13-33-22-28-27-19(12-25-21(31)18-2-1-11-32-18)29(22)17-9-5-15(24)6-10-17/h1-11H,12-13H2,(H,25,31)(H,26,30)
InChIKeyUQKIEHQZLOYTMM-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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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 4259214) is N-[[5-[2-(4-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-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-(4-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)Nc1ccc(F)cc1.
What is the InChIKey of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is UQKIEHQZLOYTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O2S2/c23-14-3-7-16(8-4-14)26-20(30)13-33-22-28-27-19(12-25-21(31)18-2-1-11-32-18)29(22)17-9-5-15(24)6-10-17/h1-11H,12-13H2,(H,25,31)(H,26,30).
What are the key properties of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-(4-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-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 4259214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).