N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine

C22H28ClN5O — CID 166083533

IUPACN-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine
SMILESCc1cc(-c2nn(C)c(Cl)c2CN2CCC(CNCc3ccccc3)CC2)no1
InChIInChI=1S/C22H28ClN5O/c1-16-12-20(26-29-16)21-19(22(23)27(2)25-21)15-28-10-8-18(9-11-28)14-24-13-17-6-4-3-5-7-17/h3-7,12,18,24H,8-11,13-15H2,1-2H3
InChIKeyHZTDBZVAQNJSLV-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.04
Rot. Bonds7

About N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine

N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine (PubChem CID 166083533) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine
PubChem CID166083533
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC NameN-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine
SMILESCc1cc(-c2nn(C)c(Cl)c2CN2CCC(CNCc3ccccc3)CC2)no1
InChIInChI=1S/C22H28ClN5O/c1-16-12-20(26-29-16)21-19(22(23)27(2)25-21)15-28-10-8-18(9-11-28)14-24-13-17-6-4-3-5-7-17/h3-7,12,18,24H,8-11,13-15H2,1-2H3
InChIKeyHZTDBZVAQNJSLV-UHFFFAOYSA-N
XLogP4.04
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]methyl]-3,3-dimethylbutan-1-amine
CID 166083433
3-[5-chloro-1-methyl-4-[[2-(2-phenylethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole
CID 166083689
3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
CID 131941768
4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine
CID 52551408
1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)pyrrolidin-3-amine
CID 166083457
3-[4-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloro-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole;dihydrochloride
CID 154917382
3-[5-chloro-4-[[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
CID 166083536
(2S,4R)-4-amino-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56718099
(3R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
CID 95872677
3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
CID 166083687
N-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 63849789
2-(4-benzylpiperidin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 8904460

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine?
The IUPAC name of N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine (CID 166083533) is N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine?
The canonical SMILES for N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine is Cc1cc(-c2nn(C)c(Cl)c2CN2CCC(CNCc3ccccc3)CC2)no1.
What is the InChIKey of N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine?
The InChIKey is HZTDBZVAQNJSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O/c1-16-12-20(26-29-16)21-19(22(23)27(2)25-21)15-28-10-8-18(9-11-28)14-24-13-17-6-4-3-5-7-17/h3-7,12,18,24H,8-11,13-15H2,1-2H3.
What are the key properties of N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine?
N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine has a molecular weight of 413.95 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 166083533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).