(3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

C15H22N4OS — CID 87125654

IUPAC(3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCC(C)c1csc(NC2=NC[C@]3(CN4CCC3CC4)O2)n1
InChIInChI=1S/C15H22N4OS/c1-10(2)12-7-21-14(17-12)18-13-16-8-15(20-13)9-19-5-3-11(15)4-6-19/h7,10-11H,3-6,8-9H2,1-2H3,(H,16,17,18)/t15-/m1/s1
InChIKeyLUMIIFRRDJKEKE-OAHLLOKOSA-N
MW306.43 g/mol
LogP2.53
Rot. Bonds2

About (3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

(3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 87125654) has the molecular formula C15H22N4OS and a molecular weight of 306.43 g/mol. Its IUPAC name is (3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID87125654
Molecular FormulaC15H22N4OS
Molecular Weight306.43 g/mol
Exact Mass306.15
IUPAC Name(3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCC(C)c1csc(NC2=NC[C@]3(CN4CCC3CC4)O2)n1
InChIInChI=1S/C15H22N4OS/c1-10(2)12-7-21-14(17-12)18-13-16-8-15(20-13)9-19-5-3-11(15)4-6-19/h7,10-11H,3-6,8-9H2,1-2H3,(H,16,17,18)/t15-/m1/s1
InChIKeyLUMIIFRRDJKEKE-OAHLLOKOSA-N
XLogP2.53
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 87125654) is (3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is CC(C)c1csc(NC2=NC[C@]3(CN4CCC3CC4)O2)n1.
What is the InChIKey of (3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is LUMIIFRRDJKEKE-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-10(2)12-7-21-14(17-12)18-13-16-8-15(20-13)9-19-5-3-11(15)4-6-19/h7,10-11H,3-6,8-9H2,1-2H3,(H,16,17,18)/t15-/m1/s1.
What are the key properties of (3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
(3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 306.43 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 87125654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).