N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine

C13H20ClN3S — CID 79770135

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCN(Cc1cnc(Cl)s1)C1CC2CCC(C1)N2
InChIInChI=1S/C13H20ClN3S/c1-2-17(8-12-7-15-13(14)18-12)11-5-9-3-4-10(6-11)16-9/h7,9-11,16H,2-6,8H2,1H3
InChIKeyHGXFRCVCHLRTPB-UHFFFAOYSA-N
MW285.84 g/mol
LogP2.90
Rot. Bonds4

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 79770135) has the molecular formula C13H20ClN3S and a molecular weight of 285.84 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID79770135
Molecular FormulaC13H20ClN3S
Molecular Weight285.84 g/mol
Exact Mass285.11
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCN(Cc1cnc(Cl)s1)C1CC2CCC(C1)N2
InChIInChI=1S/C13H20ClN3S/c1-2-17(8-12-7-15-13(14)18-12)11-5-9-3-4-10(6-11)16-9/h7,9-11,16H,2-6,8H2,1H3
InChIKeyHGXFRCVCHLRTPB-UHFFFAOYSA-N
XLogP2.90
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine (CID 79770135) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine is CCN(Cc1cnc(Cl)s1)C1CC2CCC(C1)N2.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is HGXFRCVCHLRTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3S/c1-2-17(8-12-7-15-13(14)18-12)11-5-9-3-4-10(6-11)16-9/h7,9-11,16H,2-6,8H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 285.84 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 79770135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).