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

C17H27N5O3 — CID 71872866

IUPAC1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCOC(c3nc(C(C)C)n[nH]3)C2)CC1
InChIInChI=1S/C17H27N5O3/c1-11(2)15-18-16(20-19-15)14-10-22(8-9-25-14)17(24)13-4-6-21(7-5-13)12(3)23/h11,13-14H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyDXOPYUZZFFWANE-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.09
Rot. Bonds3

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

1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone (PubChem CID 71872866) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
PubChem CID71872866
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCOC(c3nc(C(C)C)n[nH]3)C2)CC1
InChIInChI=1S/C17H27N5O3/c1-11(2)15-18-16(20-19-15)14-10-22(8-9-25-14)17(24)13-4-6-21(7-5-13)12(3)23/h11,13-14H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyDXOPYUZZFFWANE-UHFFFAOYSA-N
XLogP1.09
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone (CID 71872866) is 1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCOC(c3nc(C(C)C)n[nH]3)C2)CC1.
What is the InChIKey of 1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is DXOPYUZZFFWANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-11(2)15-18-16(20-19-15)14-10-22(8-9-25-14)17(24)13-4-6-21(7-5-13)12(3)23/h11,13-14H,4-10H2,1-3H3,(H,18,19,20).
What are the key properties of 1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone?
1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 349.44 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71872866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).