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

C30H31N5O5S — CID 44912743

IUPACN-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2cc(OC)ccc2OC)c1
InChIInChI=1S/C30H31N5O5S/c1-38-22-11-6-9-21(16-22)29(37)31-18-27-32-33-30(35(27)25-17-23(39-2)13-14-26(25)40-3)41-19-28(36)34-15-7-10-20-8-4-5-12-24(20)34/h4-6,8-9,11-14,16-17H,7,10,15,18-19H2,1-3H3,(H,31,37)
InChIKeyOPOFCIZAFRBCBD-UHFFFAOYSA-N
MW573.68 g/mol
LogP4.29
Rot. Bonds10

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

N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide (PubChem CID 44912743) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
PubChem CID44912743
Molecular FormulaC30H31N5O5S
Molecular Weight573.68 g/mol
Exact Mass573.20
IUPAC NameN-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2cc(OC)ccc2OC)c1
InChIInChI=1S/C30H31N5O5S/c1-38-22-11-6-9-21(16-22)29(37)31-18-27-32-33-30(35(27)25-17-23(39-2)13-14-26(25)40-3)41-19-28(36)34-15-7-10-20-8-4-5-12-24(20)34/h4-6,8-9,11-14,16-17H,7,10,15,18-19H2,1-3H3,(H,31,37)
InChIKeyOPOFCIZAFRBCBD-UHFFFAOYSA-N
XLogP4.29
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 44912700
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43948272
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44913001
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44912823
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-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4536203
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
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
N-[[4-benzyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4275424
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
N-[[4-butyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3563735

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide (CID 44912743) is N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2cc(OC)ccc2OC)c1.
What is the InChIKey of N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
The InChIKey is OPOFCIZAFRBCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-38-22-11-6-9-21(16-22)29(37)31-18-27-32-33-30(35(27)25-17-23(39-2)13-14-26(25)40-3)41-19-28(36)34-15-7-10-20-8-4-5-12-24(20)34/h4-6,8-9,11-14,16-17H,7,10,15,18-19H2,1-3H3,(H,31,37).
What are the key properties of N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide has a molecular weight of 573.68 g/mol, XLogP of 4.29, 10 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-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 44912743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).