3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one

C24H27N5O2S — CID 86953920

IUPAC3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one
SMILESCc1cccc(-n2c(SC3CCCN(c4ccccc4)C3=O)nnc2N2CCOCC2)c1
InChIInChI=1S/C24H27N5O2S/c1-18-7-5-10-20(17-18)29-23(27-13-15-31-16-14-27)25-26-24(29)32-21-11-6-12-28(22(21)30)19-8-3-2-4-9-19/h2-5,7-10,17,21H,6,11-16H2,1H3
InChIKeyXWDHFLLHESGZEY-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.70
Rot. Bonds5

About 3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one

3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one (PubChem CID 86953920) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one.

Molecular Properties

Compound Name3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one
PubChem CID86953920
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one
SMILESCc1cccc(-n2c(SC3CCCN(c4ccccc4)C3=O)nnc2N2CCOCC2)c1
InChIInChI=1S/C24H27N5O2S/c1-18-7-5-10-20(17-18)29-23(27-13-15-31-16-14-27)25-26-24(29)32-21-11-6-12-28(22(21)30)19-8-3-2-4-9-19/h2-5,7-10,17,21H,6,11-16H2,1H3
InChIKeyXWDHFLLHESGZEY-UHFFFAOYSA-N
XLogP3.70
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one?
The IUPAC name of 3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one (CID 86953920) is 3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one.
What is the SMILES notation for 3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one?
The canonical SMILES for 3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one is Cc1cccc(-n2c(SC3CCCN(c4ccccc4)C3=O)nnc2N2CCOCC2)c1.
What is the InChIKey of 3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one?
The InChIKey is XWDHFLLHESGZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-18-7-5-10-20(17-18)29-23(27-13-15-31-16-14-27)25-26-24(29)32-21-11-6-12-28(22(21)30)19-8-3-2-4-9-19/h2-5,7-10,17,21H,6,11-16H2,1H3.
What are the key properties of 3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one?
3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one has a molecular weight of 449.58 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one is sourced from PubChem (CID 86953920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).