tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate

C24H31N5O3 — CID 90012282

IUPACtert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N(C(=O)C3CNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C24H31N5O3/c1-24(2,3)32-23(31)28-13-10-18(11-14-28)17-6-8-20(9-7-17)29(21-5-4-12-26-27-21)22(30)19-15-25-16-19/h4-9,12,18-19,25H,10-11,13-16H2,1-3H3
InChIKeyNUZWSHOXPUNKKP-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate (PubChem CID 90012282) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
PubChem CID90012282
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Nametert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N(C(=O)C3CNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C24H31N5O3/c1-24(2,3)32-23(31)28-13-10-18(11-14-28)17-6-8-20(9-7-17)29(21-5-4-12-26-27-21)22(30)19-15-25-16-19/h4-9,12,18-19,25H,10-11,13-16H2,1-3H3
InChIKeyNUZWSHOXPUNKKP-UHFFFAOYSA-N
XLogP3.48
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 90012763
tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 90013008
(3S)-N-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 90012464
N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
CID 90013075
(3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 90012296
tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate
CID 90012519
N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide
CID 90012662
N-[4-[1-(4-fluorobenzoyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
CID 90012334
(3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 90013057
(3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 90013026
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
CID 90012472

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate (CID 90012282) is tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(N(C(=O)C3CNC3)c3cccnn3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The InChIKey is NUZWSHOXPUNKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-24(2,3)32-23(31)28-13-10-18(11-14-28)17-6-8-20(9-7-17)29(21-5-4-12-26-27-21)22(30)19-15-25-16-19/h4-9,12,18-19,25H,10-11,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90012282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).