5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine

C23H20FN3O3S2 — CID 164587756

IUPAC5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)sc2COc2ccc(F)cc2)ccn1
InChIInChI=1S/C23H20FN3O3S2/c1-15-13-16(11-12-25-15)22-21(14-30-19-7-3-17(24)4-8-19)31-23(27-22)26-18-5-9-20(10-6-18)32(2,28)29/h3-13H,14H2,1-2H3,(H,26,27)
InChIKeyHWGNZXMAPSQBTL-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.38
Rot. Bonds7

About 5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine

5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine (PubChem CID 164587756) has the molecular formula C23H20FN3O3S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
PubChem CID164587756
Molecular FormulaC23H20FN3O3S2
Molecular Weight469.56 g/mol
Exact Mass469.09
IUPAC Name5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)sc2COc2ccc(F)cc2)ccn1
InChIInChI=1S/C23H20FN3O3S2/c1-15-13-16(11-12-25-15)22-21(14-30-19-7-3-17(24)4-8-19)31-23(27-22)26-18-5-9-20(10-6-18)32(2,28)29/h3-13H,14H2,1-2H3,(H,26,27)
InChIKeyHWGNZXMAPSQBTL-UHFFFAOYSA-N
XLogP5.38
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine (CID 164587756) is 5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine is Cc1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)sc2COc2ccc(F)cc2)ccn1.
What is the InChIKey of 5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine?
The InChIKey is HWGNZXMAPSQBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S2/c1-15-13-16(11-12-25-15)22-21(14-30-19-7-3-17(24)4-8-19)31-23(27-22)26-18-5-9-20(10-6-18)32(2,28)29/h3-13H,14H2,1-2H3,(H,26,27).
What are the key properties of 5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine?
5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine has a molecular weight of 469.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 164587756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).