4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C23H27N5O2S — CID 2213756

IUPAC4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1
InChIInChI=1S/C23H27N5O2S/c1-15(2)17-9-11-19(12-10-17)25-21(29)14-31-23-27-26-20(28(23)4)13-24-22(30)18-7-5-16(3)6-8-18/h5-12,15H,13-14H2,1-4H3,(H,24,30)(H,25,29)
InChIKeyZVDQPPWXGNRKBD-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.91
Rot. Bonds8

About 4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 2213756) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID2213756
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1
InChIInChI=1S/C23H27N5O2S/c1-15(2)17-9-11-19(12-10-17)25-21(29)14-31-23-27-26-20(28(23)4)13-24-22(30)18-7-5-16(3)6-8-18/h5-12,15H,13-14H2,1-4H3,(H,24,30)(H,25,29)
InChIKeyZVDQPPWXGNRKBD-UHFFFAOYSA-N
XLogP3.91
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide 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-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126168835
4-chloro-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2197584
2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 986420
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955
4-methyl-N-[[4-methyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2212664
2,4-dichloro-N-[[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126361584
2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 6457368
4-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 5138022
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2192249
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5223028
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 3878511
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 2196822

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 2213756) is 4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1.
What is the InChIKey of 4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is ZVDQPPWXGNRKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-15(2)17-9-11-19(12-10-17)25-21(29)14-31-23-27-26-20(28(23)4)13-24-22(30)18-7-5-16(3)6-8-18/h5-12,15H,13-14H2,1-4H3,(H,24,30)(H,25,29).
What are the key properties of 4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 437.57 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 2213756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).