N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide

C30H33N5O7S — CID 44911446

IUPACN-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2OC)cc1
InChIInChI=1S/C30H33N5O7S/c1-6-42-21-13-11-20(12-14-21)32-27(36)18-43-30-34-33-26(35(30)22-9-7-8-10-23(22)38-2)17-31-29(37)19-15-24(39-3)28(41-5)25(16-19)40-4/h7-16H,6,17-18H2,1-5H3,(H,31,37)(H,32,36)
InChIKeyMWCOSRLKPXSTLF-UHFFFAOYSA-N
MW607.69 g/mol
LogP4.36
Rot. Bonds14

About N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide

N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 44911446) has the molecular formula C30H33N5O7S and a molecular weight of 607.69 g/mol. Its IUPAC name is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID44911446
Molecular FormulaC30H33N5O7S
Molecular Weight607.69 g/mol
Exact Mass607.21
IUPAC NameN-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2OC)cc1
InChIInChI=1S/C30H33N5O7S/c1-6-42-21-13-11-20(12-14-21)32-27(36)18-43-30-34-33-26(35(30)22-9-7-8-10-23(22)38-2)17-31-29(37)19-15-24(39-3)28(41-5)25(16-19)40-4/h7-16H,6,17-18H2,1-5H3,(H,31,37)(H,32,36)
InChIKeyMWCOSRLKPXSTLF-UHFFFAOYSA-N
XLogP4.36
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

3,4-dimethoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911386
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 5086144
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 23990597
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 23884458
ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[(3,4,5-triethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44913138
3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911491
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998947
ethyl 4-[[2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23965684
N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911471
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911503
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44912724
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912629

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide (CID 44911446) is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide is CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2OC)cc1.
What is the InChIKey of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is MWCOSRLKPXSTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O7S/c1-6-42-21-13-11-20(12-14-21)32-27(36)18-43-30-34-33-26(35(30)22-9-7-8-10-23(22)38-2)17-31-29(37)19-15-24(39-3)28(41-5)25(16-19)40-4/h7-16H,6,17-18H2,1-5H3,(H,31,37)(H,32,36).
What are the key properties of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide?
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 607.69 g/mol, XLogP of 4.36, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 44911446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).