N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride

C17H22ClF3N4S — CID 120844959

IUPACN-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride
SMILESCl.FC(F)(F)c1ncc(CN(Cc2ccccn2)C2CCCNCC2)s1
InChIInChI=1S/C17H21F3N4S.ClH/c18-17(19,20)16-23-10-15(25-16)12-24(11-13-4-1-2-8-22-13)14-5-3-7-21-9-6-14;/h1-2,4,8,10,14,21H,3,5-7,9,11-12H2;1H
InChIKeyUMEGVEQQXUXTHC-UHFFFAOYSA-N
MW406.91 g/mol
LogP4.12
Rot. Bonds5

About N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride

N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride (PubChem CID 120844959) has the molecular formula C17H22ClF3N4S and a molecular weight of 406.91 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride
PubChem CID120844959
Molecular FormulaC17H22ClF3N4S
Molecular Weight406.91 g/mol
Exact Mass406.12
IUPAC NameN-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride
SMILESCl.FC(F)(F)c1ncc(CN(Cc2ccccn2)C2CCCNCC2)s1
InChIInChI=1S/C17H21F3N4S.ClH/c18-17(19,20)16-23-10-15(25-16)12-24(11-13-4-1-2-8-22-13)14-5-3-7-21-9-6-14;/h1-2,4,8,10,14,21H,3,5-7,9,11-12H2;1H
InChIKeyUMEGVEQQXUXTHC-UHFFFAOYSA-N
XLogP4.12
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride with MolForge

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Related Compounds

N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
CID 120844899
N-(1,3-oxazol-4-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 120844902
(4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129323625
(4R)-N-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129332327
N-propyl-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-amine
CID 120835564
(4R)-N-[(2,5-difluorophenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129475727
N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
CID 129004801
N-[(2-propan-2-ylpyrazol-3-yl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
CID 120844953
N-ethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
CID 60806467
2-[[azepan-4-yl(pyridin-2-ylmethyl)amino]methyl]-6-methylpyridin-3-ol;hydrochloride
CID 129002660
2-[azepan-4-yl(pyridin-2-ylmethyl)amino]-N,N-diethylacetamide
CID 120869661
N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 128967835

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride?
The IUPAC name of N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride (CID 120844959) is N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride?
The canonical SMILES for N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride is Cl.FC(F)(F)c1ncc(CN(Cc2ccccn2)C2CCCNCC2)s1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride?
The InChIKey is UMEGVEQQXUXTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4S.ClH/c18-17(19,20)16-23-10-15(25-16)12-24(11-13-4-1-2-8-22-13)14-5-3-7-21-9-6-14;/h1-2,4,8,10,14,21H,3,5-7,9,11-12H2;1H.
What are the key properties of N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride?
N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride has a molecular weight of 406.91 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride is sourced from PubChem (CID 120844959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).