(5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one

C21H28N4O2 — CID 97445033

IUPAC(5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one
SMILESCN1C[C@@H](c2nc(COc3ccccc3)nn2C2CCCCC2)CCC1=O
InChIInChI=1S/C21H28N4O2/c1-24-14-16(12-13-20(24)26)21-22-19(15-27-18-10-6-3-7-11-18)23-25(21)17-8-4-2-5-9-17/h3,6-7,10-11,16-17H,2,4-5,8-9,12-15H2,1H3/t16-/m0/s1
InChIKeyZDXJSQLZASLIEL-INIZCTEOSA-N
MW368.48 g/mol
LogP3.70
Rot. Bonds5

About (5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one

(5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one (PubChem CID 97445033) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one
PubChem CID97445033
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one
SMILESCN1C[C@@H](c2nc(COc3ccccc3)nn2C2CCCCC2)CCC1=O
InChIInChI=1S/C21H28N4O2/c1-24-14-16(12-13-20(24)26)21-22-19(15-27-18-10-6-3-7-11-18)23-25(21)17-8-4-2-5-9-17/h3,6-7,10-11,16-17H,2,4-5,8-9,12-15H2,1H3/t16-/m0/s1
InChIKeyZDXJSQLZASLIEL-INIZCTEOSA-N
XLogP3.70
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one?
The IUPAC name of (5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one (CID 97445033) is (5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one.
What is the SMILES notation for (5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one?
The canonical SMILES for (5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one is CN1C[C@@H](c2nc(COc3ccccc3)nn2C2CCCCC2)CCC1=O.
What is the InChIKey of (5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one?
The InChIKey is ZDXJSQLZASLIEL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-24-14-16(12-13-20(24)26)21-22-19(15-27-18-10-6-3-7-11-18)23-25(21)17-8-4-2-5-9-17/h3,6-7,10-11,16-17H,2,4-5,8-9,12-15H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one?
(5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one has a molecular weight of 368.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-2-one is sourced from PubChem (CID 97445033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).