N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide

C34H41N5O7S — CID 44913136

IUPACN-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2cc(OC)ccc2OC)cc(OCC)c1OCC
InChIInChI=1S/C34H41N5O7S/c1-8-44-28-16-23(17-29(45-9-2)32(28)46-10-3)33(41)35-19-30-37-38-34(39(30)26-18-24(42-6)13-14-27(26)43-7)47-20-31(40)36-25-15-21(4)11-12-22(25)5/h11-18H,8-10,19-20H2,1-7H3,(H,35,41)(H,36,40)
InChIKeyQVWQTHMXTURPPN-UHFFFAOYSA-N
MW663.80 g/mol
LogP5.76
Rot. Bonds16

About N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide

N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (PubChem CID 44913136) has the molecular formula C34H41N5O7S and a molecular weight of 663.80 g/mol. Its IUPAC name is N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
PubChem CID44913136
Molecular FormulaC34H41N5O7S
Molecular Weight663.80 g/mol
Exact Mass663.27
IUPAC NameN-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2cc(OC)ccc2OC)cc(OCC)c1OCC
InChIInChI=1S/C34H41N5O7S/c1-8-44-28-16-23(17-29(45-9-2)32(28)46-10-3)33(41)35-19-30-37-38-34(39(30)26-18-24(42-6)13-14-27(26)43-7)47-20-31(40)36-25-15-21(4)11-12-22(25)5/h11-18H,8-10,19-20H2,1-7H3,(H,35,41)(H,36,40)
InChIKeyQVWQTHMXTURPPN-UHFFFAOYSA-N
XLogP5.76
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.80
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912656
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
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3441726
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-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911874
4-butoxy-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912664
N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 44912590
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
ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44913173
N-[[4-(2,5-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5159611
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 44911446
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 40998905

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (CID 44913136) is N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2cc(OC)ccc2OC)cc(OCC)c1OCC.
What is the InChIKey of N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The InChIKey is QVWQTHMXTURPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O7S/c1-8-44-28-16-23(17-29(45-9-2)32(28)46-10-3)33(41)35-19-30-37-38-34(39(30)26-18-24(42-6)13-14-27(26)43-7)47-20-31(40)36-25-15-21(4)11-12-22(25)5/h11-18H,8-10,19-20H2,1-7H3,(H,35,41)(H,36,40).
What are the key properties of N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide has a molecular weight of 663.80 g/mol, XLogP of 5.76, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 44913136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).