N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C35H34N6O4S2 — CID 99660815

IUPACN-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(OC)cc3)n2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C35H34N6O4S2/c1-22-7-8-23(2)29(18-22)40-32(20-36-34(43)25-11-15-27(45-4)16-12-25)37-38-35(40)47-21-33(42)41-30(24-9-13-26(44-3)14-10-24)19-28(39-41)31-6-5-17-46-31/h5-18,30H,19-21H2,1-4H3,(H,36,43)/t30-/m0/s1
InChIKeyQFXGBPQFVAXQID-PMERELPUSA-N
MW666.83 g/mol
LogP6.36
Rot. Bonds11

About N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 99660815) has the molecular formula C35H34N6O4S2 and a molecular weight of 666.83 g/mol. Its IUPAC name is N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID99660815
Molecular FormulaC35H34N6O4S2
Molecular Weight666.83 g/mol
Exact Mass666.21
IUPAC NameN-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(OC)cc3)n2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C35H34N6O4S2/c1-22-7-8-23(2)29(18-22)40-32(20-36-34(43)25-11-15-27(45-4)16-12-25)37-38-35(40)47-21-33(42)41-30(24-9-13-26(44-3)14-10-24)19-28(39-41)31-6-5-17-46-31/h5-18,30H,19-21H2,1-4H3,(H,36,43)/t30-/m0/s1
InChIKeyQFXGBPQFVAXQID-PMERELPUSA-N
XLogP6.36
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide with MolForge

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Related Compounds

N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 99660318
N-[[4-(2,5-dimethylphenyl)-5-[2-[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 3471501
N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 4178531
N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4072520
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-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 98177015
3,4-dimethoxy-N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 99660395
N-[[4-(4-fluorophenyl)-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 99660724
N-[[4-(2,3-dimethylphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99660287
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
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
N-[[4-(4-fluorophenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 99655992

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 99660815) is N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(OC)cc3)n2-c2cc(C)ccc2C)cc1.
What is the InChIKey of N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is QFXGBPQFVAXQID-PMERELPUSA-N. The full InChI is InChI=1S/C35H34N6O4S2/c1-22-7-8-23(2)29(18-22)40-32(20-36-34(43)25-11-15-27(45-4)16-12-25)37-38-35(40)47-21-33(42)41-30(24-9-13-26(44-3)14-10-24)19-28(39-41)31-6-5-17-46-31/h5-18,30H,19-21H2,1-4H3,(H,36,43)/t30-/m0/s1.
What are the key properties of N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 666.83 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dimethylphenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 99660815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).