4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one

C18H31N5O3 — CID 56714340

IUPAC4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(C(=O)CCN3CCCCO3)CC2)nn(C)c1=O
InChIInChI=1S/C18H31N5O3/c1-3-23-16(19-20(2)18(23)25)14-15-6-10-21(11-7-15)17(24)8-12-22-9-4-5-13-26-22/h15H,3-14H2,1-2H3
InChIKeyMJBYDWPRFGZLBO-UHFFFAOYSA-N
MW365.48 g/mol
LogP0.80
Rot. Bonds6

About 4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one

4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 56714340) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one
PubChem CID56714340
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Name4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(C(=O)CCN3CCCCO3)CC2)nn(C)c1=O
InChIInChI=1S/C18H31N5O3/c1-3-23-16(19-20(2)18(23)25)14-15-6-10-21(11-7-15)17(24)8-12-22-9-4-5-13-26-22/h15H,3-14H2,1-2H3
InChIKeyMJBYDWPRFGZLBO-UHFFFAOYSA-N
XLogP0.80
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one (CID 56714340) is 4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one is CCn1c(CC2CCN(C(=O)CCN3CCCCO3)CC2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is MJBYDWPRFGZLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-3-23-16(19-20(2)18(23)25)14-15-6-10-21(11-7-15)17(24)8-12-22-9-4-5-13-26-22/h15H,3-14H2,1-2H3.
What are the key properties of 4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 365.48 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[[1-[3-(oxazinan-2-yl)propanoyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 56714340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).