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]-2-methoxybenzamide

C34H31FN6O4S2 — CID 3421980

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]-2-methoxybenzamide
SMILESCCOc1ccc(-n2c(CNC(=O)c3ccccc3OC)nnc2SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C34H31FN6O4S2/c1-3-45-25-16-14-24(15-17-25)40-31(20-36-33(43)26-7-4-5-8-29(26)44-2)37-38-34(40)47-21-32(42)41-28(22-10-12-23(35)13-11-22)19-27(39-41)30-9-6-18-46-30/h4-18,28H,3,19-21H2,1-2H3,(H,36,43)
InChIKeyKQYXEDAERJSNCT-UHFFFAOYSA-N
MW670.79 g/mol
LogP6.28
Rot. Bonds12

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]-2-methoxybenzamide

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]-2-methoxybenzamide (PubChem CID 3421980) has the molecular formula C34H31FN6O4S2 and a molecular weight of 670.79 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]-2-methoxybenzamide.

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]-2-methoxybenzamide
PubChem CID3421980
Molecular FormulaC34H31FN6O4S2
Molecular Weight670.79 g/mol
Exact Mass670.18
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]-2-methoxybenzamide
SMILESCCOc1ccc(-n2c(CNC(=O)c3ccccc3OC)nnc2SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C34H31FN6O4S2/c1-3-45-25-16-14-24(15-17-25)40-31(20-36-33(43)26-7-4-5-8-29(26)44-2)37-38-34(40)47-21-32(42)41-28(22-10-12-23(35)13-11-22)19-27(39-41)30-9-6-18-46-30/h4-18,28H,3,19-21H2,1-2H3,(H,36,43)
InChIKeyKQYXEDAERJSNCT-UHFFFAOYSA-N
XLogP6.28
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Ethyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159408
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
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
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
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
N-{[4-(4-Ethoxyphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-YL)-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-YL]methyl}-3-methylbenzamide
CID 3399625
N-((4-(4-ethoxyphenyl)-5-((2-(5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)-2-phenylacetamide
CID 3446035
N-{[4-(3-Chlorophenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-YL)-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-YL]methyl}-2-methoxybenzamide
CID 3447911
N-{[4-(4-Ethoxyphenyl)-5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-YL]methyl}thiophene-2-carboxamide
CID 3494154
N-{[4-(4-Fluorophenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-YL)-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-YL]methyl}-2-methoxybenzamide
CID 3495061
N-{[4-(4-Fluorophenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-YL)-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-YL]methyl}-3,4-dimethoxybenzamide
CID 3552932
N-{[4-(4-Fluorophenyl)-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-YL)-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-YL]methyl}-2-methoxybenzamide
CID 3570679

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]-2-methoxybenzamide?
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]-2-methoxybenzamide (CID 3421980) 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]-2-methoxybenzamide.
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]-2-methoxybenzamide?
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]-2-methoxybenzamide is CCOc1ccc(-n2c(CNC(=O)c3ccccc3OC)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]-2-methoxybenzamide?
The InChIKey is KQYXEDAERJSNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O4S2/c1-3-45-25-16-14-24(15-17-25)40-31(20-36-33(43)26-7-4-5-8-29(26)44-2)37-38-34(40)47-21-32(42)41-28(22-10-12-23(35)13-11-22)19-27(39-41)30-9-6-18-46-30/h4-18,28H,3,19-21H2,1-2H3,(H,36,43).
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]-2-methoxybenzamide?
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]-2-methoxybenzamide has a molecular weight of 670.79 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 10 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]-2-methoxybenzamide is sourced from PubChem (CID 3421980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).