N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride

C22H22Cl2N4OS — CID 140526366

IUPACN-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride
SMILESCl.Cl.c1ccc(COCCc2ccc(Nc3cccc(-c4nccs4)n3)nc2)cc1
InChIInChI=1S/C22H20N4OS.2ClH/c1-2-5-18(6-3-1)16-27-13-11-17-9-10-20(24-15-17)26-21-8-4-7-19(25-21)22-23-12-14-28-22;;/h1-10,12,14-15H,11,13,16H2,(H,24,25,26);2*1H
InChIKeyNTGGVEWIJRIANJ-UHFFFAOYSA-N
MW461.42 g/mol
LogP5.95
Rot. Bonds8

About N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride

N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride (PubChem CID 140526366) has the molecular formula C22H22Cl2N4OS and a molecular weight of 461.42 g/mol. Its IUPAC name is N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride
PubChem CID140526366
Molecular FormulaC22H22Cl2N4OS
Molecular Weight461.42 g/mol
Exact Mass460.09
IUPAC NameN-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride
SMILESCl.Cl.c1ccc(COCCc2ccc(Nc3cccc(-c4nccs4)n3)nc2)cc1
InChIInChI=1S/C22H20N4OS.2ClH/c1-2-5-18(6-3-1)16-27-13-11-17-9-10-20(24-15-17)26-21-8-4-7-19(25-21)22-23-12-14-28-22;;/h1-10,12,14-15H,11,13,16H2,(H,24,25,26);2*1H
InChIKeyNTGGVEWIJRIANJ-UHFFFAOYSA-N
XLogP5.95
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride?
The IUPAC name of N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride (CID 140526366) is N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride.
What is the SMILES notation for N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride?
The canonical SMILES for N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride is Cl.Cl.c1ccc(COCCc2ccc(Nc3cccc(-c4nccs4)n3)nc2)cc1.
What is the InChIKey of N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride?
The InChIKey is NTGGVEWIJRIANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS.2ClH/c1-2-5-18(6-3-1)16-27-13-11-17-9-10-20(24-15-17)26-21-8-4-7-19(25-21)22-23-12-14-28-22;;/h1-10,12,14-15H,11,13,16H2,(H,24,25,26);2*1H.
What are the key properties of N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride?
N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride has a molecular weight of 461.42 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride is sourced from PubChem (CID 140526366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).