N-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride

C16H20ClF3N4S2 — CID 120845399

IUPACN-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
SMILESCl.FC(F)(F)c1ncc(CN(Cc2nccs2)C2CC23CCNCC3)s1
InChIInChI=1S/C16H19F3N4S2.ClH/c17-16(18,19)14-22-8-11(25-14)9-23(10-13-21-5-6-24-13)12-7-15(12)1-3-20-4-2-15;/h5-6,8,12,20H,1-4,7,9-10H2;1H
InChIKeyJPJDXZLMGKXQHO-UHFFFAOYSA-N
MW424.95 g/mol
LogP4.18
Rot. Bonds5

About N-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride

N-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride (PubChem CID 120845399) has the molecular formula C16H20ClF3N4S2 and a molecular weight of 424.95 g/mol. Its IUPAC name is N-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
PubChem CID120845399
Molecular FormulaC16H20ClF3N4S2
Molecular Weight424.95 g/mol
Exact Mass424.08
IUPAC NameN-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
SMILESCl.FC(F)(F)c1ncc(CN(Cc2nccs2)C2CC23CCNCC3)s1
InChIInChI=1S/C16H19F3N4S2.ClH/c17-16(18,19)14-22-8-11(25-14)9-23(10-13-21-5-6-24-13)12-7-15(12)1-3-20-4-2-15;/h5-6,8,12,20H,1-4,7,9-10H2;1H
InChIKeyJPJDXZLMGKXQHO-UHFFFAOYSA-N
XLogP4.18
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129342859
N-[(1-ethylimidazol-2-yl)methyl]-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845311
N-(2-cyclohexylethyl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845331
(2S)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129325217
N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845379
N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120967092
(2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129466040
N-[[6-[methyl(propan-2-yl)amino]-3-pyridinyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 120845362
N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845363
N-[(3-methylcyclohexyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845329
4-[[[(2S)-6-azaspiro[2.5]octan-2-yl]-(1,3-thiazol-2-ylmethyl)amino]methyl]benzamide
CID 129466123
N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 120967105

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The IUPAC name of N-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride (CID 120845399) is N-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride.
What is the SMILES notation for N-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The canonical SMILES for N-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride is Cl.FC(F)(F)c1ncc(CN(Cc2nccs2)C2CC23CCNCC3)s1.
What is the InChIKey of N-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The InChIKey is JPJDXZLMGKXQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4S2.ClH/c17-16(18,19)14-22-8-11(25-14)9-23(10-13-21-5-6-24-13)12-7-15(12)1-3-20-4-2-15;/h5-6,8,12,20H,1-4,7,9-10H2;1H.
What are the key properties of N-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride?
N-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride has a molecular weight of 424.95 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride is sourced from PubChem (CID 120845399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).