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

C23H20FN5O3S2 — CID 5188702

IUPACN-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20FN5O3S2/c1-32-18-10-6-16(7-11-18)26-21(30)14-34-23-28-27-20(13-25-22(31)19-3-2-12-33-19)29(23)17-8-4-15(24)5-9-17/h2-12H,13-14H2,1H3,(H,25,31)(H,26,30)
InChIKeyNFLBLNFXUVYQSO-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.14
Rot. Bonds9

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

N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 5188702) has the molecular formula C23H20FN5O3S2 and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID5188702
Molecular FormulaC23H20FN5O3S2
Molecular Weight497.58 g/mol
Exact Mass497.10
IUPAC NameN-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20FN5O3S2/c1-32-18-10-6-16(7-11-18)26-21(30)14-34-23-28-27-20(13-25-22(31)19-3-2-12-33-19)29(23)17-8-4-15(24)5-9-17/h2-12H,13-14H2,1H3,(H,25,31)(H,26,30)
InChIKeyNFLBLNFXUVYQSO-UHFFFAOYSA-N
XLogP4.14
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 5188702) is N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is NFLBLNFXUVYQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S2/c1-32-18-10-6-16(7-11-18)26-21(30)14-34-23-28-27-20(13-25-22(31)19-3-2-12-33-19)29(23)17-8-4-15(24)5-9-17/h2-12H,13-14H2,1H3,(H,25,31)(H,26,30).
What are the key properties of N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 5188702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).