N-[[4-(3-chlorophenyl)-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-phenoxyacetamide

C32H26ClFN6O3S2 — CID 3305444

IUPACN-[[4-(3-chlorophenyl)-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-phenoxyacetamide
SMILESO=C(COc1ccccc1)NCc1nnc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C32H26ClFN6O3S2/c33-22-6-4-7-24(16-22)39-29(18-35-30(41)19-43-25-8-2-1-3-9-25)36-37-32(39)45-20-31(42)40-27(21-11-13-23(34)14-12-21)17-26(38-40)28-10-5-15-44-28/h1-16,27H,17-20H2,(H,35,41)
InChIKeyKQQLDPQCUZQLMX-UHFFFAOYSA-N
MW661.18 g/mol
LogP6.29
Rot. Bonds11

About N-[[4-(3-chlorophenyl)-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-phenoxyacetamide

N-[[4-(3-chlorophenyl)-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-phenoxyacetamide (PubChem CID 3305444) has the molecular formula C32H26ClFN6O3S2 and a molecular weight of 661.18 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-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-phenoxyacetamide.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)-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-phenoxyacetamide
PubChem CID3305444
Molecular FormulaC32H26ClFN6O3S2
Molecular Weight661.18 g/mol
Exact Mass660.12
IUPAC NameN-[[4-(3-chlorophenyl)-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-phenoxyacetamide
SMILESO=C(COc1ccccc1)NCc1nnc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C32H26ClFN6O3S2/c33-22-6-4-7-24(16-22)39-29(18-35-30(41)19-43-25-8-2-1-3-9-25)36-37-32(39)45-20-31(42)40-27(21-11-13-23(34)14-12-21)17-26(38-40)28-10-5-15-44-28/h1-16,27H,17-20H2,(H,35,41)
InChIKeyKQQLDPQCUZQLMX-UHFFFAOYSA-N
XLogP6.29
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.18
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[3-[7-(2-Chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-1,4-benzoxazin-3-one
CID 14851869
6-Chloro-4-{3-[4-(2-chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-prop-2-ynyl}-4H-benzo[1,4]oxazin-3-one
CID 14851884
4-[3-[7-(2-Chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-7-fluoro-1,4-benzoxazin-3-one
CID 14851890
2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 1836869
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-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 4062326
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}benzamide
CID 4523916
N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4549564
3-Fluoro-N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-YL)-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}sulfanyl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-YL]methyl}benzamide
CID 5093103

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-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-phenoxyacetamide?
The IUPAC name of N-[[4-(3-chlorophenyl)-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-phenoxyacetamide (CID 3305444) is N-[[4-(3-chlorophenyl)-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-phenoxyacetamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-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-phenoxyacetamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)-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-phenoxyacetamide is O=C(COc1ccccc1)NCc1nnc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)n1-c1cccc(Cl)c1.
What is the InChIKey of N-[[4-(3-chlorophenyl)-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-phenoxyacetamide?
The InChIKey is KQQLDPQCUZQLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClFN6O3S2/c33-22-6-4-7-24(16-22)39-29(18-35-30(41)19-43-25-8-2-1-3-9-25)36-37-32(39)45-20-31(42)40-27(21-11-13-23(34)14-12-21)17-26(38-40)28-10-5-15-44-28/h1-16,27H,17-20H2,(H,35,41).
What are the key properties of N-[[4-(3-chlorophenyl)-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-phenoxyacetamide?
N-[[4-(3-chlorophenyl)-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-phenoxyacetamide has a molecular weight of 661.18 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-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-phenoxyacetamide is sourced from PubChem (CID 3305444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).