N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide

C24H31N5O2 — CID 90011389

IUPACN-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(c2ccc(NC(=O)N3CC(c4cccnn4)C3)cc2)CC1
InChIInChI=1S/C24H31N5O2/c1-24(2,3)22(30)28-13-10-18(11-14-28)17-6-8-20(9-7-17)26-23(31)29-15-19(16-29)21-5-4-12-25-27-21/h4-9,12,18-19H,10-11,13-16H2,1-3H3,(H,26,31)
InChIKeyMWRGINDQXAPJPL-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.86
Rot. Bonds3

About N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide

N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide (PubChem CID 90011389) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide
PubChem CID90011389
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(c2ccc(NC(=O)N3CC(c4cccnn4)C3)cc2)CC1
InChIInChI=1S/C24H31N5O2/c1-24(2,3)22(30)28-13-10-18(11-14-28)17-6-8-20(9-7-17)26-23(31)29-15-19(16-29)21-5-4-12-25-27-21/h4-9,12,18-19H,10-11,13-16H2,1-3H3,(H,26,31)
InChIKeyMWRGINDQXAPJPL-UHFFFAOYSA-N
XLogP3.86
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide
CID 140621535
N-[4-(piperidin-4-ylmethyl)phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide
CID 90011159
N-[4-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011465
3-(4-methoxyphenyl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 51104059
4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867411
(3R)-3-(4-methoxyphenyl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 94824028
(3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 125139496
N-(4-cyclohexylphenyl)-4-methylpiperazine-1-carboxamide
CID 166373547
tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
CID 122170309
N-[4-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90010961
N-(4-cyclohexylphenyl)-1,3-dihydroisoindole-2-carboxamide;ethane
CID 176960927
2,2-dimethyl-1-(3-pyridin-2-ylpiperidin-1-yl)propan-1-one
CID 110256044

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide?
The IUPAC name of N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide (CID 90011389) is N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide.
What is the SMILES notation for N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide?
The canonical SMILES for N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide is CC(C)(C)C(=O)N1CCC(c2ccc(NC(=O)N3CC(c4cccnn4)C3)cc2)CC1.
What is the InChIKey of N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide?
The InChIKey is MWRGINDQXAPJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-24(2,3)22(30)28-13-10-18(11-14-28)17-6-8-20(9-7-17)26-23(31)29-15-19(16-29)21-5-4-12-25-27-21/h4-9,12,18-19H,10-11,13-16H2,1-3H3,(H,26,31).
What are the key properties of N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide?
N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide is sourced from PubChem (CID 90011389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).