N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide

C23H27N5O5S — CID 3424181

IUPACN-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C23H27N5O5S/c1-5-28-20(13-24-22(30)15-6-11-18(32-3)19(12-15)33-4)26-27-23(28)34-14-21(29)25-16-7-9-17(31-2)10-8-16/h6-12H,5,13-14H2,1-4H3,(H,24,30)(H,25,29)
InChIKeyKEYHWSKCGVFMHE-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.98
Rot. Bonds11

About N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide

N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 3424181) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
PubChem CID3424181
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC NameN-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C23H27N5O5S/c1-5-28-20(13-24-22(30)15-6-11-18(32-3)19(12-15)33-4)26-27-23(28)34-14-21(29)25-16-7-9-17(31-2)10-8-16/h6-12H,5,13-14H2,1-4H3,(H,24,30)(H,25,29)
InChIKeyKEYHWSKCGVFMHE-UHFFFAOYSA-N
XLogP2.98
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 3-[({[4-ethyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 2215171
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2964970
2-{4-Ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(4-methoxy-phenyl)-ethanone
CID 647326
4-(2-{5-[(4-Methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetylamino)-benzoic acid ethyl ester
CID 652372
1-(4-Methoxy-phenyl)-2-{5-[(4-methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 654433
ethyl 4-{[({5-[(2-methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
CID 1153671
N-[(4-ethyl-5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethoxybenzamide
CID 1262670
4-methoxy-N-({4-methyl-5-[(2-oxo-2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 1262740
N-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 1266204
2-(4-methoxyphenyl)-N-{[5-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}acetamide
CID 1314793
3,4-dimethoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 2085165
methyl 2-((4-methyl-5-((3,4,5-trimethoxybenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159366

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (CID 3424181) is N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is KEYHWSKCGVFMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-5-28-20(13-24-22(30)15-6-11-18(32-3)19(12-15)33-4)26-27-23(28)34-14-21(29)25-16-7-9-17(31-2)10-8-16/h6-12H,5,13-14H2,1-4H3,(H,24,30)(H,25,29).
What are the key properties of N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?
N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 485.57 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3424181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).