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

C21H25ClN4OS — CID 120967092

IUPACN-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
SMILESCl.c1ccc(-c2cc(CN(Cc3nccs3)C3CC34CCNCC4)no2)cc1
InChIInChI=1S/C21H24N4OS.ClH/c1-2-4-16(5-3-1)18-12-17(24-26-18)14-25(15-20-23-10-11-27-20)19-13-21(19)6-8-22-9-7-21;/h1-5,10-12,19,22H,6-9,13-15H2;1H
InChIKeyPANKHJMWAZWSPT-UHFFFAOYSA-N
MW416.98 g/mol
LogP4.36
Rot. Bonds6

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

N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride (PubChem CID 120967092) has the molecular formula C21H25ClN4OS and a molecular weight of 416.98 g/mol. Its IUPAC name is N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
PubChem CID120967092
Molecular FormulaC21H25ClN4OS
Molecular Weight416.98 g/mol
Exact Mass416.14
IUPAC NameN-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
SMILESCl.c1ccc(-c2cc(CN(Cc3nccs3)C3CC34CCNCC4)no2)cc1
InChIInChI=1S/C21H24N4OS.ClH/c1-2-4-16(5-3-1)18-12-17(24-26-18)14-25(15-20-23-10-11-27-20)19-13-21(19)6-8-22-9-7-21;/h1-5,10-12,19,22H,6-9,13-15H2;1H
InChIKeyPANKHJMWAZWSPT-UHFFFAOYSA-N
XLogP4.36
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The IUPAC name of 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) is N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride.
What is the SMILES notation for N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The canonical SMILES for N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride is Cl.c1ccc(-c2cc(CN(Cc3nccs3)C3CC34CCNCC4)no2)cc1.
What is the InChIKey of N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The InChIKey is PANKHJMWAZWSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS.ClH/c1-2-4-16(5-3-1)18-12-17(24-26-18)14-25(15-20-23-10-11-27-20)19-13-21(19)6-8-22-9-7-21;/h1-5,10-12,19,22H,6-9,13-15H2;1H.
What are the key properties of N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?
N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride has a molecular weight of 416.98 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride is sourced from PubChem (CID 120967092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).