5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole

C21H24FN3OS2 — CID 159578628

IUPAC5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCOc1ccc(F)cc1Cc1nc(-c2sc(C3CCN(C)CC3)nc2C)cs1
InChIInChI=1S/C21H24FN3OS2/c1-13-20(28-21(23-13)14-6-8-25(2)9-7-14)17-12-27-19(24-17)11-15-10-16(22)4-5-18(15)26-3/h4-5,10,12,14H,6-9,11H2,1-3H3
InChIKeyMISMGWAHEORPRK-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.12
Rot. Bonds5

About 5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole

5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 159578628) has the molecular formula C21H24FN3OS2 and a molecular weight of 417.58 g/mol. Its IUPAC name is 5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole
PubChem CID159578628
Molecular FormulaC21H24FN3OS2
Molecular Weight417.58 g/mol
Exact Mass417.13
IUPAC Name5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCOc1ccc(F)cc1Cc1nc(-c2sc(C3CCN(C)CC3)nc2C)cs1
InChIInChI=1S/C21H24FN3OS2/c1-13-20(28-21(23-13)14-6-8-25(2)9-7-14)17-12-27-19(24-17)11-15-10-16(22)4-5-18(15)26-3/h4-5,10,12,14H,6-9,11H2,1-3H3
InChIKeyMISMGWAHEORPRK-UHFFFAOYSA-N
XLogP5.12
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The IUPAC name of 5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole (CID 159578628) is 5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The canonical SMILES for 5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole is COc1ccc(F)cc1Cc1nc(-c2sc(C3CCN(C)CC3)nc2C)cs1.
What is the InChIKey of 5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The InChIKey is MISMGWAHEORPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS2/c1-13-20(28-21(23-13)14-6-8-25(2)9-7-14)17-12-27-19(24-17)11-15-10-16(22)4-5-18(15)26-3/h4-5,10,12,14H,6-9,11H2,1-3H3.
What are the key properties of 5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 417.58 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 159578628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).