3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile

C13H18N4OS — CID 128564555

IUPAC3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCCN2CC3CCC(C2)O3)c1C#N
InChIInChI=1S/C13H18N4OS/c1-9-12(6-14)13(19-16-9)15-4-5-17-7-10-2-3-11(8-17)18-10/h10-11,15H,2-5,7-8H2,1H3
InChIKeyKQAZLOZEXNBSQL-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.60
Rot. Bonds4

About 3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile

3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 128564555) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile
PubChem CID128564555
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCCN2CC3CCC(C2)O3)c1C#N
InChIInChI=1S/C13H18N4OS/c1-9-12(6-14)13(19-16-9)15-4-5-17-7-10-2-3-11(8-17)18-10/h10-11,15H,2-5,7-8H2,1H3
InChIKeyKQAZLOZEXNBSQL-UHFFFAOYSA-N
XLogP1.60
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile (CID 128564555) is 3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile is Cc1nsc(NCCN2CC3CCC(C2)O3)c1C#N.
What is the InChIKey of 3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is KQAZLOZEXNBSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9-12(6-14)13(19-16-9)15-4-5-17-7-10-2-3-11(8-17)18-10/h10-11,15H,2-5,7-8H2,1H3.
What are the key properties of 3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile?
3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 278.38 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 128564555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).