1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H32N4O2S — CID 2547495

IUPAC1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3C[C@@H](C)O[C@@H](C)C3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C26H32N4O2S/c1-17(2)22-8-6-7-9-23(22)30-25(21-12-10-18(3)11-13-21)27-28-26(30)33-16-24(31)29-14-19(4)32-20(5)15-29/h6-13,17,19-20H,14-16H2,1-5H3/t19-,20+
InChIKeyXFTGJMLBHKQSLO-BGYRXZFFSA-N
MW464.64 g/mol
LogP5.09
Rot. Bonds6

About 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2547495) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2547495
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3C[C@@H](C)O[C@@H](C)C3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C26H32N4O2S/c1-17(2)22-8-6-7-9-23(22)30-25(21-12-10-18(3)11-13-21)27-28-26(30)33-16-24(31)29-14-19(4)32-20(5)15-29/h6-13,17,19-20H,14-16H2,1-5H3/t19-,20+
InChIKeyXFTGJMLBHKQSLO-BGYRXZFFSA-N
XLogP5.09
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16526620
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2407659
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 2402293
1-(4-methylpiperidin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16526619
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2520979
1-(4-methylpiperazin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112779111
2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 43071553
3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51477169
1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16508467
2-[[4-(2-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42734491
N-cyclopentyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2418029
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2542713

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2547495) is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(-c2nnc(SCC(=O)N3C[C@@H](C)O[C@@H](C)C3)n2-c2ccccc2C(C)C)cc1.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XFTGJMLBHKQSLO-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-17(2)22-8-6-7-9-23(22)30-25(21-12-10-18(3)11-13-21)27-28-26(30)33-16-24(31)29-14-19(4)32-20(5)15-29/h6-13,17,19-20H,14-16H2,1-5H3/t19-,20+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 464.64 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2547495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).