N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide

C25H31N5O4S — CID 1021751

IUPACN-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C25H31N5O4S/c1-7-30-21(13-26-24(32)18-8-9-19(33-5)20(12-18)34-6)28-29-25(30)35-14-22(31)27-23-16(3)10-15(2)11-17(23)4/h8-12H,7,13-14H2,1-6H3,(H,26,32)(H,27,31)
InChIKeyNJFFPNIPCAIMHJ-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.90
Rot. Bonds10

About N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide

N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 1021751) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
PubChem CID1021751
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC NameN-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C25H31N5O4S/c1-7-30-21(13-26-24(32)18-8-9-19(33-5)20(12-18)34-6)28-29-25(30)35-14-22(31)27-23-16(3)10-15(2)11-17(23)4/h8-12H,7,13-14H2,1-6H3,(H,26,32)(H,27,31)
InChIKeyNJFFPNIPCAIMHJ-UHFFFAOYSA-N
XLogP3.90
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-ethyl-5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 2944982
N-[[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 3431808
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 3965783
N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126161652
3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3630537
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 995311
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3908912
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126063113
3,4-dimethoxy-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5105446
N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 5096830
(E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6255025
N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126370013

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (CID 1021751) is N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is NJFFPNIPCAIMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-7-30-21(13-26-24(32)18-8-9-19(33-5)20(12-18)34-6)28-29-25(30)35-14-22(31)27-23-16(3)10-15(2)11-17(23)4/h8-12H,7,13-14H2,1-6H3,(H,26,32)(H,27,31).
What are the key properties of N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 497.62 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 1021751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).