1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone

C16H25N5O3 — CID 96996774

IUPAC1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
SMILESCCc1nc([C@@H]2CN(C(=O)C3CCN(C(C)=O)CC3)CCO2)n[nH]1
InChIInChI=1S/C16H25N5O3/c1-3-14-17-15(19-18-14)13-10-21(8-9-24-13)16(23)12-4-6-20(7-5-12)11(2)22/h12-13H,3-10H2,1-2H3,(H,17,18,19)/t13-/m0/s1
InChIKeyREWVEYKDQWHQSL-ZDUSSCGKSA-N
MW335.41 g/mol
LogP0.53
Rot. Bonds3

About 1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone

1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone (PubChem CID 96996774) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
PubChem CID96996774
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
SMILESCCc1nc([C@@H]2CN(C(=O)C3CCN(C(C)=O)CC3)CCO2)n[nH]1
InChIInChI=1S/C16H25N5O3/c1-3-14-17-15(19-18-14)13-10-21(8-9-24-13)16(23)12-4-6-20(7-5-12)11(2)22/h12-13H,3-10H2,1-2H3,(H,17,18,19)/t13-/m0/s1
InChIKeyREWVEYKDQWHQSL-ZDUSSCGKSA-N
XLogP0.53
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone (CID 96996774) is 1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone is CCc1nc([C@@H]2CN(C(=O)C3CCN(C(C)=O)CC3)CCO2)n[nH]1.
What is the InChIKey of 1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is REWVEYKDQWHQSL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-3-14-17-15(19-18-14)13-10-21(8-9-24-13)16(23)12-4-6-20(7-5-12)11(2)22/h12-13H,3-10H2,1-2H3,(H,17,18,19)/t13-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 335.41 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 96996774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).