N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

C12H19N3S — CID 63830955

IUPACN-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1nc(CCNC2CN3CCC2CC3)cs1
InChIInChI=1S/C12H19N3S/c1(11-8-16-9-14-11)4-13-12-7-15-5-2-10(12)3-6-15/h8-10,12-13H,1-7H2
InChIKeyMENAUDTZBDAQKY-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.37
Rot. Bonds4

About N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 63830955) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID63830955
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC NameN-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1nc(CCNC2CN3CCC2CC3)cs1
InChIInChI=1S/C12H19N3S/c1(11-8-16-9-14-11)4-13-12-7-15-5-2-10(12)3-6-15/h8-10,12-13H,1-7H2
InChIKeyMENAUDTZBDAQKY-UHFFFAOYSA-N
XLogP1.37
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]piperidin-4-amine
CID 63829174
(3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 124734886
N-[2-(1,3-thiazol-4-yl)ethyl]azepan-4-amine
CID 103982153
N-[2-(5-bromothiophen-2-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 106043576
cis-(1S,2R)-2,4,4-trimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]cyclopentan-1-amine
CID 124624188
N-[2-(cyclopenten-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 106169922
1-N-[2-(1,3-thiazol-4-yl)ethyl]cyclohexane-1,3-diamine
CID 79458882
N-[2-(1,3-thiazol-4-yl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 63829725
N-(cyclopentylmethyl)-2-(1,3-thiazol-4-yl)ethanamine
CID 63830953
N-(pyrrolidin-2-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine
CID 63823778
N-[2-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 64759630
N-[(1-methylpiperidin-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63829717

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 63830955) is N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is c1nc(CCNC2CN3CCC2CC3)cs1.
What is the InChIKey of N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is MENAUDTZBDAQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1(11-8-16-9-14-11)4-13-12-7-15-5-2-10(12)3-6-15/h8-10,12-13H,1-7H2.
What are the key properties of N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 237.37 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-thiazol-4-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 63830955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).