5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride

C20H23Cl2FN4S — CID 90097166

IUPAC5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride
SMILESCl.Cl.Fc1ccc(-c2cnc(Nc3cc(CC4CCNCC4)ccn3)s2)cc1
InChIInChI=1S/C20H21FN4S.2ClH/c21-17-3-1-16(2-4-17)18-13-24-20(26-18)25-19-12-15(7-10-23-19)11-14-5-8-22-9-6-14;;/h1-4,7,10,12-14,22H,5-6,8-9,11H2,(H,23,24,25);2*1H
InChIKeyWOBYZFKMRFITEO-UHFFFAOYSA-N
MW441.40 g/mol
LogP5.47
Rot. Bonds5

About 5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride

5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride (PubChem CID 90097166) has the molecular formula C20H23Cl2FN4S and a molecular weight of 441.40 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride
PubChem CID90097166
Molecular FormulaC20H23Cl2FN4S
Molecular Weight441.40 g/mol
Exact Mass440.10
IUPAC Name5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride
SMILESCl.Cl.Fc1ccc(-c2cnc(Nc3cc(CC4CCNCC4)ccn3)s2)cc1
InChIInChI=1S/C20H21FN4S.2ClH/c21-17-3-1-16(2-4-17)18-13-24-20(26-18)25-19-12-15(7-10-23-19)11-14-5-8-22-9-6-14;;/h1-4,7,10,12-14,22H,5-6,8-9,11H2,(H,23,24,25);2*1H
InChIKeyWOBYZFKMRFITEO-UHFFFAOYSA-N
XLogP5.47
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.40
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride?
The IUPAC name of 5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride (CID 90097166) is 5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride?
The canonical SMILES for 5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride is Cl.Cl.Fc1ccc(-c2cnc(Nc3cc(CC4CCNCC4)ccn3)s2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride?
The InChIKey is WOBYZFKMRFITEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4S.2ClH/c21-17-3-1-16(2-4-17)18-13-24-20(26-18)25-19-12-15(7-10-23-19)11-14-5-8-22-9-6-14;;/h1-4,7,10,12-14,22H,5-6,8-9,11H2,(H,23,24,25);2*1H.
What are the key properties of 5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride?
5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride has a molecular weight of 441.40 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[4-(piperidin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;dihydrochloride is sourced from PubChem (CID 90097166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).