2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone

C23H31N5O3S — CID 55517963

IUPAC2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCCC(C(=O)N3CCOCC3)C2)c1
InChIInChI=1S/C23H31N5O3S/c1-16-6-7-17(2)20(13-16)28-18(3)24-25-23(28)32-15-21(29)27-8-4-5-19(14-27)22(30)26-9-11-31-12-10-26/h6-7,13,19H,4-5,8-12,14-15H2,1-3H3
InChIKeyQBLQEPJOCLRIHY-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.38
Rot. Bonds5

About 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone (PubChem CID 55517963) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
PubChem CID55517963
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCCC(C(=O)N3CCOCC3)C2)c1
InChIInChI=1S/C23H31N5O3S/c1-16-6-7-17(2)20(13-16)28-18(3)24-25-23(28)32-15-21(29)27-8-4-5-19(14-27)22(30)26-9-11-31-12-10-26/h6-7,13,19H,4-5,8-12,14-15H2,1-3H3
InChIKeyQBLQEPJOCLRIHY-UHFFFAOYSA-N
XLogP2.38
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112800251
N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide
CID 55634562
2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 3214532
1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917621
1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55636495
1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 75838690
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
(3S)-N-(2,5-dimethylphenyl)-3-(morpholine-4-carbonyl)piperidine-1-carboxamide
CID 95298396
(3R)-1-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxamide
CID 9118937
3-(3-methylphenyl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 134000175
2-[[4-(2,5-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654123

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone (CID 55517963) is 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone is Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCCC(C(=O)N3CCOCC3)C2)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is QBLQEPJOCLRIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-16-6-7-17(2)20(13-16)28-18(3)24-25-23(28)32-15-21(29)27-8-4-5-19(14-27)22(30)26-9-11-31-12-10-26/h6-7,13,19H,4-5,8-12,14-15H2,1-3H3.
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone?
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 457.60 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 55517963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).