N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

C24H29N5O3S — CID 3466905

IUPACN-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1C(C)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H29N5O3S/c1-6-29-22(17(4)25-23(31)18-8-11-20(32-5)12-9-18)27-28-24(29)33-14-21(30)26-19-10-7-15(2)16(3)13-19/h7-13,17H,6,14H2,1-5H3,(H,25,31)(H,26,30)
InChIKeyPGNHEJHSVSYGQG-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.15
Rot. Bonds9

About N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 3466905) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
PubChem CID3466905
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC NameN-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1C(C)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H29N5O3S/c1-6-29-22(17(4)25-23(31)18-8-11-20(32-5)12-9-18)27-28-24(29)33-14-21(30)26-19-10-7-15(2)16(3)13-19/h7-13,17H,6,14H2,1-5H3,(H,25,31)(H,26,30)
InChIKeyPGNHEJHSVSYGQG-UHFFFAOYSA-N
XLogP4.15
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

N-[(1R)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124525881
N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124552034
N-[(1R)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126155399
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1305542
N-[1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 4043719
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870061
N-[1-[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2964953
N-[1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 4239491
N-[(1R)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1312903
N-[1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3910897
N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 1021291
methyl 4-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363240

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (CID 3466905) is N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1C(C)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is PGNHEJHSVSYGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-6-29-22(17(4)25-23(31)18-8-11-20(32-5)12-9-18)27-28-24(29)33-14-21(30)26-19-10-7-15(2)16(3)13-19/h7-13,17H,6,14H2,1-5H3,(H,25,31)(H,26,30).
What are the key properties of N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 467.60 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 3466905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).