4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole

C18H20N3S+ — CID 140599820

IUPAC4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2ccc(N3C4CCCC3CC4)[nH+]c2)cs1
InChIInChI=1S/C18H19N3S/c1-13-20-15(12-22-13)7-5-14-6-10-18(19-11-14)21-16-3-2-4-17(21)9-8-16/h6,10-12,16-17H,2-4,8-9H2,1H3/p+1
InChIKeyLVRJTPWRDJFHKP-UHFFFAOYSA-O
MW310.45 g/mol
LogP3.19
Rot. Bonds1

About 4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole

4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole (PubChem CID 140599820) has the molecular formula C18H20N3S+ and a molecular weight of 310.45 g/mol. Its IUPAC name is 4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole
PubChem CID140599820
Molecular FormulaC18H20N3S+
Molecular Weight310.45 g/mol
Exact Mass310.14
IUPAC Name4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2ccc(N3C4CCCC3CC4)[nH+]c2)cs1
InChIInChI=1S/C18H19N3S/c1-13-20-15(12-22-13)7-5-14-6-10-18(19-11-14)21-16-3-2-4-17(21)9-8-16/h6,10-12,16-17H,2-4,8-9H2,1H3/p+1
InChIKeyLVRJTPWRDJFHKP-UHFFFAOYSA-O
XLogP3.19
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole with MolForge

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Related Compounds

(4-Phenyl-thiazol-2-yl)-pyridin-2-yl-amine
CID 750531
(3-Methyl-pyridin-2-yl)-(4-pyridin-2-yl-thiazol-2-yl)-amine
CID 972880
5-methyl-N-[4-(2-thienyl)-1,3-thiazol-2-yl]-2-pyridinamine
CID 972421
(5-Methyl-pyridin-2-yl)-(4-phenyl-thiazol-2-yl)-amine
CID 972993
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-methylpyridin-2-yl)-1,3-thiazol-2-amine
CID 3157523
N-(4-methylpyridin-2-yl)-4-(pyridin-2-yl)thiazol-2-amine
CID 704452
N-(4-(pyridin-3-yl)thiazol-2-yl)pyridin-2-amine
CID 704624
(3-Methyl-pyridin-2-yl)-(4-phenyl-thiazol-2-yl)-amine
CID 1092429
(4-Methyl-pyridin-2-yl)-(4-phenyl-thiazol-2-yl)-amine
CID 2877172
6-methyl-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]pyridin-2-amine
CID 972876
N-(5-methyl-2-pyridinyl)-4-pyridin-2-yl-1,3-thiazol-2-amine
CID 1092462
N-cyclopentyl-4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine
CID 9947156

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole (CID 140599820) is 4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole is Cc1nc(C#Cc2ccc(N3C4CCCC3CC4)[nH+]c2)cs1.
What is the InChIKey of 4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is LVRJTPWRDJFHKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3S/c1-13-20-15(12-22-13)7-5-14-6-10-18(19-11-14)21-16-3-2-4-17(21)9-8-16/h6,10-12,16-17H,2-4,8-9H2,1H3/p+1.
What are the key properties of 4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole?
4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 310.45 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 140599820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).