2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C17H29N5O3 — CID 50973452

IUPAC2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCn1c(CC2CCNCC2)nn(CC(=O)NCC2CCCO2)c1=O
InChIInChI=1S/C17H29N5O3/c1-2-21-15(10-13-5-7-18-8-6-13)20-22(17(21)24)12-16(23)19-11-14-4-3-9-25-14/h13-14,18H,2-12H2,1H3,(H,19,23)
InChIKeyHEHPOROHEOSUSY-UHFFFAOYSA-N
MW351.45 g/mol
LogP-0.10
Rot. Bonds7

About 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 50973452) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID50973452
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCn1c(CC2CCNCC2)nn(CC(=O)NCC2CCCO2)c1=O
InChIInChI=1S/C17H29N5O3/c1-2-21-15(10-13-5-7-18-8-6-13)20-22(17(21)24)12-16(23)19-11-14-4-3-9-25-14/h13-14,18H,2-12H2,1H3,(H,19,23)
InChIKeyHEHPOROHEOSUSY-UHFFFAOYSA-N
XLogP-0.10
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 50973452) is 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is CCn1c(CC2CCNCC2)nn(CC(=O)NCC2CCCO2)c1=O.
What is the InChIKey of 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is HEHPOROHEOSUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-2-21-15(10-13-5-7-18-8-6-13)20-22(17(21)24)12-16(23)19-11-14-4-3-9-25-14/h13-14,18H,2-12H2,1H3,(H,19,23).
What are the key properties of 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 351.45 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 50973452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).