1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one

C30H35N3O3 — CID 159215593

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one
SMILESCC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCN4CCCCC4)cn3)cc2)no1
InChIInChI=1S/C30H35N3O3/c1-30(2,3)29-21-26(32-36-29)20-27(34)19-24-9-7-23(8-10-24)11-12-25-13-14-28(22-31-25)35-18-17-33-15-5-4-6-16-33/h7-10,13-14,21-22H,4-6,15-20H2,1-3H3
InChIKeyXJXYRQUBMSJGKA-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.99
Rot. Bonds8

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one (PubChem CID 159215593) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one
PubChem CID159215593
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one
SMILESCC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCN4CCCCC4)cn3)cc2)no1
InChIInChI=1S/C30H35N3O3/c1-30(2,3)29-21-26(32-36-29)20-27(34)19-24-9-7-23(8-10-24)11-12-25-13-14-28(22-31-25)35-18-17-33-15-5-4-6-16-33/h7-10,13-14,21-22H,4-6,15-20H2,1-3H3
InChIKeyXJXYRQUBMSJGKA-UHFFFAOYSA-N
XLogP4.99
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one
CID 159500626
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one
CID 158151742
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(3-piperidin-1-ylpropoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]urea
CID 160971755
2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide
CID 159434390
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-chloro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide;2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]propan-2-one;2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[3-(2-piperidin-1-ylethoxy)-4-(trifluoromethyl)phenyl]ethynyl]phenyl]acetamide;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(3-piperidin-1-ylpropoxy)imidazo[1,2-b]pyridazin-2-yl]ethynyl]phenyl]urea
CID 161077215
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane
CID 144997954
2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-5-(2-pyrrolidin-1-ylethoxy)pyridine
CID 59835871
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]urea
CID 118669372
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-iodo-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]phenyl]urea
CID 139417936
5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine
CID 69060172
(Z)-6-aminooxy-4,7,7-trimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]oct-5-en-2-one;ethane
CID 143053262

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one (CID 159215593) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one is CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCN4CCCCC4)cn3)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one?
The InChIKey is XJXYRQUBMSJGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-30(2,3)29-21-26(32-36-29)20-27(34)19-24-9-7-23(8-10-24)11-12-25-13-14-28(22-31-25)35-18-17-33-15-5-4-6-16-33/h7-10,13-14,21-22H,4-6,15-20H2,1-3H3.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one has a molecular weight of 485.63 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one is sourced from PubChem (CID 159215593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).