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

C22H30ClN3OS — CID 120845363

IUPACN-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
SMILESCl.c1csc(CN(Cc2ccc(OCC3CC3)cc2)C2CC23CCNCC3)n1
InChIInChI=1S/C22H29N3OS.ClH/c1-2-18(1)16-26-19-5-3-17(4-6-19)14-25(15-21-24-11-12-27-21)20-13-22(20)7-9-23-10-8-22;/h3-6,11-12,18,20,23H,1-2,7-10,13-16H2;1H
InChIKeyNAHAMRRNJQBQJX-UHFFFAOYSA-N
MW420.02 g/mol
LogP4.50
Rot. Bonds8

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

N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride (PubChem CID 120845363) has the molecular formula C22H30ClN3OS and a molecular weight of 420.02 g/mol. Its IUPAC name is N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
PubChem CID120845363
Molecular FormulaC22H30ClN3OS
Molecular Weight420.02 g/mol
Exact Mass419.18
IUPAC NameN-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
SMILESCl.c1csc(CN(Cc2ccc(OCC3CC3)cc2)C2CC23CCNCC3)n1
InChIInChI=1S/C22H29N3OS.ClH/c1-2-18(1)16-26-19-5-3-17(4-6-19)14-25(15-21-24-11-12-27-21)20-13-22(20)7-9-23-10-8-22;/h3-6,11-12,18,20,23H,1-2,7-10,13-16H2;1H
InChIKeyNAHAMRRNJQBQJX-UHFFFAOYSA-N
XLogP4.50
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.02
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 120845188
4-[[[(2S)-6-azaspiro[2.5]octan-2-yl]-(1,3-thiazol-2-ylmethyl)amino]methyl]benzamide
CID 129466123
N-(2-cyclohexylethyl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845331
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
(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-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129466040
(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-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120967092
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
N-[(1-tert-butyltriazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845379
2-[[(2R)-6-azaspiro[2.5]octan-2-yl]-(1,3-thiazol-2-ylmethyl)amino]-1-(4-methylpiperidin-1-yl)ethanone
CID 129465864

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The IUPAC name of N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride (CID 120845363) is N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride.
What is the SMILES notation for N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The canonical SMILES for N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride is Cl.c1csc(CN(Cc2ccc(OCC3CC3)cc2)C2CC23CCNCC3)n1.
What is the InChIKey of N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The InChIKey is NAHAMRRNJQBQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS.ClH/c1-2-18(1)16-26-19-5-3-17(4-6-19)14-25(15-21-24-11-12-27-21)20-13-22(20)7-9-23-10-8-22;/h3-6,11-12,18,20,23H,1-2,7-10,13-16H2;1H.
What are the key properties of N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?
N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride has a molecular weight of 420.02 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride is sourced from PubChem (CID 120845363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).