N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide

C21H27N7O — CID 166198550

IUPACN-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)C2CCN(c3ccc4nnnn4n3)CC2)cc1
InChIInChI=1S/C21H27N7O/c1-21(2,3)17-6-4-15(5-7-17)14-22-20(29)16-10-12-27(13-11-16)19-9-8-18-23-25-26-28(18)24-19/h4-9,16H,10-14H2,1-3H3,(H,22,29)
InChIKeyWXWQQFSZXCOTOF-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.35
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide

N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide (PubChem CID 166198550) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
PubChem CID166198550
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC NameN-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)C2CCN(c3ccc4nnnn4n3)CC2)cc1
InChIInChI=1S/C21H27N7O/c1-21(2,3)17-6-4-15(5-7-17)14-22-20(29)16-10-12-27(13-11-16)19-9-8-18-23-25-26-28(18)24-19/h4-9,16H,10-14H2,1-3H3,(H,22,29)
InChIKeyWXWQQFSZXCOTOF-UHFFFAOYSA-N
XLogP2.35
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 24665519
N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783357
4-methyl-2-[[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]methyl]pentanoic acid
CID 119253367
N-(1-benzofuran-2-ylmethyl)-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 87001291
(2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid
CID 119361368
1-(tetrazolo[1,5-b]pyridazin-6-yl)-N-(2-thiophen-2-ylpropan-2-yl)piperidine-4-carboxamide
CID 136526259
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 91641061
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 154839872
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17478394
N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 46326722
1-(tetrazolo[1,5-b]pyridazin-6-yl)-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
CID 24666682
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 51950205

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide (CID 166198550) is N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide is CC(C)(C)c1ccc(CNC(=O)C2CCN(c3ccc4nnnn4n3)CC2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide?
The InChIKey is WXWQQFSZXCOTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-21(2,3)17-6-4-15(5-7-17)14-22-20(29)16-10-12-27(13-11-16)19-9-8-18-23-25-26-28(18)24-19/h4-9,16H,10-14H2,1-3H3,(H,22,29).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide?
N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide has a molecular weight of 393.50 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 166198550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).