2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide

C23H26N6O3S — CID 3164715

IUPAC2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H26N6O3S/c1-28-20(15-21(30)24-17-5-3-2-4-6-17)26-27-23(28)33-16-22(31)25-18-7-9-19(10-8-18)29-11-13-32-14-12-29/h2-10H,11-16H2,1H3,(H,24,30)(H,25,31)
InChIKeyUNEZGKLGPGKZPQ-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.56
Rot. Bonds8

About 2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide

2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide (PubChem CID 3164715) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
PubChem CID3164715
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H26N6O3S/c1-28-20(15-21(30)24-17-5-3-2-4-6-17)26-27-23(28)33-16-22(31)25-18-7-9-19(10-8-18)29-11-13-32-14-12-29/h2-10H,11-16H2,1H3,(H,24,30)(H,25,31)
InChIKeyUNEZGKLGPGKZPQ-UHFFFAOYSA-N
XLogP2.56
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3164822
2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 986422
2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 6500580
N-(4-chlorophenyl)-2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1088677
3-[[2-[[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521910
2-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126347475
2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 4032608
2-fluoro-N-[(1S)-1-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990787
2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126359898
2-(2-methylphenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2458170
N-(2-ethylphenyl)-2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3892105
2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4149083

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide (CID 3164715) is 2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide is Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
The InChIKey is UNEZGKLGPGKZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-28-20(15-21(30)24-17-5-3-2-4-6-17)26-27-23(28)33-16-22(31)25-18-7-9-19(10-8-18)29-11-13-32-14-12-29/h2-10H,11-16H2,1H3,(H,24,30)(H,25,31).
What are the key properties of 2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide has a molecular weight of 466.57 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide is sourced from PubChem (CID 3164715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).