3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C21H28N6O2 — CID 75472705

IUPAC3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2cccnc2n1CCN1CCCC(c2n[nH]c(C3CCCCC3)n2)C1
InChIInChI=1S/C21H28N6O2/c28-21-27(20-17(29-21)9-4-10-22-20)13-12-26-11-5-8-16(14-26)19-23-18(24-25-19)15-6-2-1-3-7-15/h4,9-10,15-16H,1-3,5-8,11-14H2,(H,23,24,25)
InChIKeyZUCIVNQAMULGHT-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.03
Rot. Bonds5

About 3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 75472705) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID75472705
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2cccnc2n1CCN1CCCC(c2n[nH]c(C3CCCCC3)n2)C1
InChIInChI=1S/C21H28N6O2/c28-21-27(20-17(29-21)9-4-10-22-20)13-12-26-11-5-8-16(14-26)19-23-18(24-25-19)15-6-2-1-3-7-15/h4,9-10,15-16H,1-3,5-8,11-14H2,(H,23,24,25)
InChIKeyZUCIVNQAMULGHT-UHFFFAOYSA-N
XLogP3.03
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 75472705) is 3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is O=c1oc2cccnc2n1CCN1CCCC(c2n[nH]c(C3CCCCC3)n2)C1.
What is the InChIKey of 3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is ZUCIVNQAMULGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c28-21-27(20-17(29-21)9-4-10-22-20)13-12-26-11-5-8-16(14-26)19-23-18(24-25-19)15-6-2-1-3-7-15/h4,9-10,15-16H,1-3,5-8,11-14H2,(H,23,24,25).
What are the key properties of 3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 396.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 75472705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).