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

C34H32N6O4S2 — CID 99659862

IUPACN-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2cccc(C)c2)c1OC
InChIInChI=1S/C34H32N6O4S2/c1-22-10-7-13-24(18-22)39-30(20-35-33(42)23-11-5-4-6-12-23)36-37-34(39)46-21-31(41)40-27(19-26(38-40)29-16-9-17-45-29)25-14-8-15-28(43-2)32(25)44-3/h4-18,27H,19-21H2,1-3H3,(H,35,42)/t27-/m1/s1
InChIKeyUTHZDDPFUIQZQU-HHHXNRCGSA-N
MW652.80 g/mol
LogP6.05
Rot. Bonds11

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

N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 99659862) has the molecular formula C34H32N6O4S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID99659862
Molecular FormulaC34H32N6O4S2
Molecular Weight652.80 g/mol
Exact Mass652.19
IUPAC NameN-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2cccc(C)c2)c1OC
InChIInChI=1S/C34H32N6O4S2/c1-22-10-7-13-24(18-22)39-30(20-35-33(42)23-11-5-4-6-12-23)36-37-34(39)46-21-31(41)40-27(19-26(38-40)29-16-9-17-45-29)25-14-8-15-28(43-2)32(25)44-3/h4-18,27H,19-21H2,1-3H3,(H,35,42)/t27-/m1/s1
InChIKeyUTHZDDPFUIQZQU-HHHXNRCGSA-N
XLogP6.05
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 99660419
N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 99659762
N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 5194468
N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 99660387
N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4172720
N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 5113942
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
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99661152
N-[[4-(3-chlorophenyl)-5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3416851
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 99660658
N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3318896
N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 99660162

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 99659862) is N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2cccc(C)c2)c1OC.
What is the InChIKey of N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is UTHZDDPFUIQZQU-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H32N6O4S2/c1-22-10-7-13-24(18-22)39-30(20-35-33(42)23-11-5-4-6-12-23)36-37-34(39)46-21-31(41)40-27(19-26(38-40)29-16-9-17-45-29)25-14-8-15-28(43-2)32(25)44-3/h4-18,27H,19-21H2,1-3H3,(H,35,42)/t27-/m1/s1.
What are the key properties of N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 652.80 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 99659862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).