N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide

C33H37N5O5S — CID 44911462

IUPACN-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C33H37N5O5S/c1-4-41-27-19-24(20-28(42-5-2)31(27)43-6-3)32(40)34-21-29-35-36-33(38(29)25-15-8-7-9-16-25)44-22-30(39)37-18-12-14-23-13-10-11-17-26(23)37/h7-11,13,15-17,19-20H,4-6,12,14,18,21-22H2,1-3H3,(H,34,40)
InChIKeyWMZJJTWLGBWHMX-UHFFFAOYSA-N
MW615.76 g/mol
LogP5.46
Rot. Bonds13

About N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide

N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (PubChem CID 44911462) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
PubChem CID44911462
Molecular FormulaC33H37N5O5S
Molecular Weight615.76 g/mol
Exact Mass615.25
IUPAC NameN-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C33H37N5O5S/c1-4-41-27-19-24(20-28(42-5-2)31(27)43-6-3)32(40)34-21-29-35-36-33(38(29)25-15-8-7-9-16-25)44-22-30(39)37-18-12-14-23-13-10-11-17-26(23)37/h7-11,13,15-17,19-20H,4-6,12,14,18,21-22H2,1-3H3,(H,34,40)
InChIKeyWMZJJTWLGBWHMX-UHFFFAOYSA-N
XLogP5.46
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911531
N-[[4-(3,4-dichlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910705
4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912467
4-(diethylsulfamoyl)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 43948346
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 44911390
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 44912884
4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912081
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4071395
4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912058
N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43948077
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43948138
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 3305449

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (CID 44911462) is N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc(OCC)c1OCC.
What is the InChIKey of N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The InChIKey is WMZJJTWLGBWHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O5S/c1-4-41-27-19-24(20-28(42-5-2)31(27)43-6-3)32(40)34-21-29-35-36-33(38(29)25-15-8-7-9-16-25)44-22-30(39)37-18-12-14-23-13-10-11-17-26(23)37/h7-11,13,15-17,19-20H,4-6,12,14,18,21-22H2,1-3H3,(H,34,40).
What are the key properties of N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide has a molecular weight of 615.76 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 44911462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).