N-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride

C22H25ClN4S — CID 171688399

IUPACN-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride
SMILESCl.c1ccc(-c2cnc(Nc3cccc(CC4CC5CCC(C4)N5)n3)s2)cc1
InChIInChI=1S/C22H24N4S.ClH/c1-2-5-16(6-3-1)20-14-23-22(27-20)26-21-8-4-7-17(25-21)11-15-12-18-9-10-19(13-15)24-18;/h1-8,14-15,18-19,24H,9-13H2,(H,23,25,26);1H
InChIKeyJWKSVCZPYNIFLK-UHFFFAOYSA-N
MW412.99 g/mol
LogP5.44
Rot. Bonds5

About N-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride

N-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride (PubChem CID 171688399) has the molecular formula C22H25ClN4S and a molecular weight of 412.99 g/mol. Its IUPAC name is N-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride
PubChem CID171688399
Molecular FormulaC22H25ClN4S
Molecular Weight412.99 g/mol
Exact Mass412.15
IUPAC NameN-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride
SMILESCl.c1ccc(-c2cnc(Nc3cccc(CC4CC5CCC(C4)N5)n3)s2)cc1
InChIInChI=1S/C22H24N4S.ClH/c1-2-5-16(6-3-1)20-14-23-22(27-20)26-21-8-4-7-17(25-21)11-15-12-18-9-10-19(13-15)24-18;/h1-8,14-15,18-19,24H,9-13H2,(H,23,25,26);1H
InChIKeyJWKSVCZPYNIFLK-UHFFFAOYSA-N
XLogP5.44
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.99
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of N-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride (CID 171688399) is N-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for N-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for N-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride is Cl.c1ccc(-c2cnc(Nc3cccc(CC4CC5CCC(C4)N5)n3)s2)cc1.
What is the InChIKey of N-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is JWKSVCZPYNIFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4S.ClH/c1-2-5-16(6-3-1)20-14-23-22(27-20)26-21-8-4-7-17(25-21)11-15-12-18-9-10-19(13-15)24-18;/h1-8,14-15,18-19,24H,9-13H2,(H,23,25,26);1H.
What are the key properties of N-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride?
N-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 412.99 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-phenyl-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 171688399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).