N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride

C18H29ClN6S — CID 120845379

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
SMILESCC(C)(C)n1cc(CN(Cc2nccs2)C2CC23CCNCC3)nn1.Cl
InChIInChI=1S/C18H28N6S.ClH/c1-17(2,3)24-12-14(21-22-24)11-23(13-16-20-8-9-25-16)15-10-18(15)4-6-19-7-5-18;/h8-9,12,15,19H,4-7,10-11,13H2,1-3H3;1H
InChIKeyNZXZCPVDAOYOOR-UHFFFAOYSA-N
MW396.99 g/mol
LogP3.06
Rot. Bonds5

About N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride

N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride (PubChem CID 120845379) has the molecular formula C18H29ClN6S and a molecular weight of 396.99 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
PubChem CID120845379
Molecular FormulaC18H29ClN6S
Molecular Weight396.99 g/mol
Exact Mass396.19
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
SMILESCC(C)(C)n1cc(CN(Cc2nccs2)C2CC23CCNCC3)nn1.Cl
InChIInChI=1S/C18H28N6S.ClH/c1-17(2,3)24-12-14(21-22-24)11-23(13-16-20-8-9-25-16)15-10-18(15)4-6-19-7-5-18;/h8-9,12,15,19H,4-7,10-11,13H2,1-3H3;1H
InChIKeyNZXZCPVDAOYOOR-UHFFFAOYSA-N
XLogP3.06
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.99
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 120967105
N-(2-cyclohexylethyl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845331
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
4-[[[(2S)-6-azaspiro[2.5]octan-2-yl]-(1,3-thiazol-2-ylmethyl)amino]methyl]benzamide
CID 129466123
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-[(5-methyl-1,3-oxazol-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129325217
(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-[(3-methylcyclohexyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845329
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
2-[[(2R)-6-azaspiro[2.5]octan-2-yl]-(1,3-thiazol-2-ylmethyl)amino]-1-(4-methylpiperidin-1-yl)ethanone
CID 129465864
(2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129466040
N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845363

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride (CID 120845379) is N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride is CC(C)(C)n1cc(CN(Cc2nccs2)C2CC23CCNCC3)nn1.Cl.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The InChIKey is NZXZCPVDAOYOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6S.ClH/c1-17(2,3)24-12-14(21-22-24)11-23(13-16-20-8-9-25-16)15-10-18(15)4-6-19-7-5-18;/h8-9,12,15,19H,4-7,10-11,13H2,1-3H3;1H.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?
N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride has a molecular weight of 396.99 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride is sourced from PubChem (CID 120845379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).