N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C36H34N6O4S — CID 4199801

IUPACN-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccccc4)n3Cc3ccccc3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C36H34N6O4S/c1-45-29-17-13-26(14-18-29)31-21-32(27-15-19-30(46-2)20-16-27)42(40-31)34(43)24-47-36-39-38-33(41(36)23-25-9-5-3-6-10-25)22-37-35(44)28-11-7-4-8-12-28/h3-20,32H,21-24H2,1-2H3,(H,37,44)
InChIKeyYTOBBVDTBHHLSP-UHFFFAOYSA-N
MW646.77 g/mol
LogP5.74
Rot. Bonds12

About N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4199801) has the molecular formula C36H34N6O4S and a molecular weight of 646.77 g/mol. Its IUPAC name is N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4199801
Molecular FormulaC36H34N6O4S
Molecular Weight646.77 g/mol
Exact Mass646.24
IUPAC NameN-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccccc4)n3Cc3ccccc3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C36H34N6O4S/c1-45-29-17-13-26(14-18-29)31-21-32(27-15-19-30(46-2)20-16-27)42(40-31)34(43)24-47-36-39-38-33(41(36)23-25-9-5-3-6-10-25)22-37-35(44)28-11-7-4-8-12-28/h3-20,32H,21-24H2,1-2H3,(H,37,44)
InChIKeyYTOBBVDTBHHLSP-UHFFFAOYSA-N
XLogP5.74
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[4-benzyl-5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 99660770
N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 99656204
N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 99660781
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-[[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
N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 99661032
4-methoxy-N-[[5-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5055065
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-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 99660783
N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 4599404
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
3-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 98177051

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 4199801) is N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccccc4)n3Cc3ccccc3)C(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is YTOBBVDTBHHLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O4S/c1-45-29-17-13-26(14-18-29)31-21-32(27-15-19-30(46-2)20-16-27)42(40-31)34(43)24-47-36-39-38-33(41(36)23-25-9-5-3-6-10-25)22-37-35(44)28-11-7-4-8-12-28/h3-20,32H,21-24H2,1-2H3,(H,37,44).
What are the key properties of N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 646.77 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4199801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).