1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea

C30H40N6O4 — CID 147036581

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea
SMILESCN1C(C)(C)CC(Oc2ccc(C(=O)Cc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nn2)CC1(C)C
InChIInChI=1S/C30H40N6O4/c1-28(2,3)24-16-25(35-40-24)32-27(38)31-20-11-9-19(10-12-20)15-23(37)22-13-14-26(34-33-22)39-21-17-29(4,5)36(8)30(6,7)18-21/h9-14,16,21H,15,17-18H2,1-8H3,(H2,31,32,35,38)
InChIKeyAYPTTZMBAVMBFX-UHFFFAOYSA-N
MW548.69 g/mol
LogP5.86
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea (PubChem CID 147036581) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea
PubChem CID147036581
Molecular FormulaC30H40N6O4
Molecular Weight548.69 g/mol
Exact Mass548.31
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea
SMILESCN1C(C)(C)CC(Oc2ccc(C(=O)Cc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nn2)CC1(C)C
InChIInChI=1S/C30H40N6O4/c1-28(2,3)24-16-25(35-40-24)32-27(38)31-20-11-9-19(10-12-20)15-23(37)22-13-14-26(34-33-22)39-21-17-29(4,5)36(8)30(6,7)18-21/h9-14,16,21H,15,17-18H2,1-8H3,(H2,31,32,35,38)
InChIKeyAYPTTZMBAVMBFX-UHFFFAOYSA-N
XLogP5.86
TPSA122.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea with MolForge

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Related Compounds

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2-methylphenyl]-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridine-2-carboxamide;methanesulfonic acid
CID 54759495
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-2-oxoethyl]phenyl]urea
CID 146729675
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea
CID 146722716
1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride
CID 159842441
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(1-methylpiperidin-4-yl)oxypyridine-2-carboxamide
CID 54760981
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6-ethoxy-3-pyridinyl)oxy]phenyl]urea
CID 58990223
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 59380957
N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-5-(1-propan-2-ylpiperidin-4-yl)oxypyridine-2-carboxamide
CID 54760627
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-methoxyanilino)phenyl]urea
CID 59381112
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-ethylbenzamide
CID 11441130
N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-4-(1-ethylpiperidin-4-yl)oxypyridine-2-carboxamide
CID 54760630

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea (CID 147036581) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea is CN1C(C)(C)CC(Oc2ccc(C(=O)Cc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nn2)CC1(C)C.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea?
The InChIKey is AYPTTZMBAVMBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-28(2,3)24-16-25(35-40-24)32-27(38)31-20-11-9-19(10-12-20)15-23(37)22-13-14-26(34-33-22)39-21-17-29(4,5)36(8)30(6,7)18-21/h9-14,16,21H,15,17-18H2,1-8H3,(H2,31,32,35,38).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea has a molecular weight of 548.69 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyridazin-3-yl]ethyl]phenyl]urea is sourced from PubChem (CID 147036581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).