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

C35H34N6O3S2 — CID 3569215

IUPAC4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(C)cc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C35H34N6O3S2/c1-24-10-12-26(13-11-24)30-21-29(31-9-6-20-45-31)39-41(30)33(42)23-46-35-38-37-32(40(35)19-18-25-7-4-3-5-8-25)22-36-34(43)27-14-16-28(44-2)17-15-27/h3-17,20,30H,18-19,21-23H2,1-2H3,(H,36,43)
InChIKeyFGKPOMPDLFBHOJ-UHFFFAOYSA-N
MW650.83 g/mol
LogP6.30
Rot. Bonds12

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

4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3569215) has the molecular formula C35H34N6O3S2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3569215
Molecular FormulaC35H34N6O3S2
Molecular Weight650.83 g/mol
Exact Mass650.21
IUPAC Name4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(C)cc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C35H34N6O3S2/c1-24-10-12-26(13-11-24)30-21-29(31-9-6-20-45-31)39-41(30)33(42)23-46-35-38-37-32(40(35)19-18-25-7-4-3-5-8-25)22-36-34(43)27-14-16-28(44-2)17-15-27/h3-17,20,30H,18-19,21-23H2,1-2H3,(H,36,43)
InChIKeyFGKPOMPDLFBHOJ-UHFFFAOYSA-N
XLogP6.30
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-methyl-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 99655775
N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 99660973
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 4231685
N-[[5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 99655796
3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 99660876
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4252614
N-[[4-benzyl-5-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 99661210
N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3644803
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 5001382
N-[[4-benzyl-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 3275209
N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 3336767
N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4995990

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 3569215) is 4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(C)cc3)n2CCc2ccccc2)cc1.
What is the InChIKey of 4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is FGKPOMPDLFBHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O3S2/c1-24-10-12-26(13-11-24)30-21-29(31-9-6-20-45-31)39-41(30)33(42)23-46-35-38-37-32(40(35)19-18-25-7-4-3-5-8-25)22-36-34(43)27-14-16-28(44-2)17-15-27/h3-17,20,30H,18-19,21-23H2,1-2H3,(H,36,43).
What are the key properties of 4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide?
4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 650.83 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3569215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).