1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one

C22H31N9O3 — CID 90303269

IUPAC1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one
SMILESCCn1nc(C2CCN(C(O)C(C)=O)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1
InChIInChI=1S/C22H31N9O3/c1-6-31-18(26-17(29-31)13-7-9-30(10-8-13)20(33)12(2)32)14-11-24-16(23)15(25-14)19-27-28-21(34-19)22(3,4)5/h11,13,20,33H,6-10H2,1-5H3,(H2,23,24)
InChIKeyZEKOUXABWTWBID-UHFFFAOYSA-N
MW469.55 g/mol
LogP1.77
Rot. Bonds6

About 1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one

1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one (PubChem CID 90303269) has the molecular formula C22H31N9O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one
PubChem CID90303269
Molecular FormulaC22H31N9O3
Molecular Weight469.55 g/mol
Exact Mass469.25
IUPAC Name1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one
SMILESCCn1nc(C2CCN(C(O)C(C)=O)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1
InChIInChI=1S/C22H31N9O3/c1-6-31-18(26-17(29-31)13-7-9-30(10-8-13)20(33)12(2)32)14-11-24-16(23)15(25-14)19-27-28-21(34-19)22(3,4)5/h11,13,20,33H,6-10H2,1-5H3,(H2,23,24)
InChIKeyZEKOUXABWTWBID-UHFFFAOYSA-N
XLogP1.77
TPSA161.97 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one?
The IUPAC name of 1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one (CID 90303269) is 1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one.
What is the SMILES notation for 1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one?
The canonical SMILES for 1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one is CCn1nc(C2CCN(C(O)C(C)=O)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1.
What is the InChIKey of 1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one?
The InChIKey is ZEKOUXABWTWBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9O3/c1-6-31-18(26-17(29-31)13-7-9-30(10-8-13)20(33)12(2)32)14-11-24-16(23)15(25-14)19-27-28-21(34-19)22(3,4)5/h11,13,20,33H,6-10H2,1-5H3,(H2,23,24).
What are the key properties of 1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one?
1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one has a molecular weight of 469.55 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-hydroxypropan-2-one is sourced from PubChem (CID 90303269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).