N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C33H29FN6O3S2 — CID 4523916

IUPACN-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCOc1ccc(-n2c(CNC(=O)c3ccccc3)nnc2SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C33H29FN6O3S2/c1-2-43-26-16-14-25(15-17-26)39-30(20-35-32(42)23-7-4-3-5-8-23)36-37-33(39)45-21-31(41)40-28(22-10-12-24(34)13-11-22)19-27(38-40)29-9-6-18-44-29/h3-18,28H,2,19-21H2,1H3,(H,35,42)
InChIKeyHOYKWUQQLRYWHG-UHFFFAOYSA-N
MW640.77 g/mol
LogP6.27
Rot. Bonds11

About N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4523916) has the molecular formula C33H29FN6O3S2 and a molecular weight of 640.77 g/mol. Its IUPAC name is N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4523916
Molecular FormulaC33H29FN6O3S2
Molecular Weight640.77 g/mol
Exact Mass640.17
IUPAC NameN-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCOc1ccc(-n2c(CNC(=O)c3ccccc3)nnc2SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C33H29FN6O3S2/c1-2-43-26-16-14-25(15-17-26)39-30(20-35-32(42)23-7-4-3-5-8-23)36-37-33(39)45-21-31(41)40-28(22-10-12-24(34)13-11-22)19-27(38-40)29-9-6-18-44-29/h3-18,28H,2,19-21H2,1H3,(H,35,42)
InChIKeyHOYKWUQQLRYWHG-UHFFFAOYSA-N
XLogP6.27
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Related Compounds

2-[4-(4-Methoxy-phenyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 653994
8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propoxyphenyl)octanamide
CID 137655952
N-[[5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4435473
2-[5-(2-Methyl-furan-3-yl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 645038
2-[4-(4-Fluoro-phenyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 650509
N-((4-(2,5-dimethylphenyl)-5-((2-(5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)thiophene-2-carboxamide
CID 4668245
2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 1872111
N-((5-((2-(5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-oxoethyl)thio)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)thiophene-2-carboxamide
CID 4450624
2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propoxyphenyl)acetamide
CID 137658104
N-((5-((2-oxo-2-(3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)ethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)furan-2-carboxamide
CID 3540825
2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 1833867
Ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(3-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3258553

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 4523916) is N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCOc1ccc(-n2c(CNC(=O)c3ccccc3)nnc2SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is HOYKWUQQLRYWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O3S2/c1-2-43-26-16-14-25(15-17-26)39-30(20-35-32(42)23-7-4-3-5-8-23)36-37-33(39)45-21-31(41)40-28(22-10-12-24(34)13-11-22)19-27(38-40)29-9-6-18-44-29/h3-18,28H,2,19-21H2,1H3,(H,35,42).
What are the key properties of N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 640.77 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4523916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).