6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole

C20H18FN3OS — CID 151541213

IUPAC6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole
SMILESCc1nc2ccc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc2o1
InChIInChI=1S/C20H18FN3OS/c1-11-23-16-3-2-13(9-17(16)25-11)14-8-15(21)19-18(10-14)26-20(24-19)12-4-6-22-7-5-12/h2-3,8-10,12,22H,4-7H2,1H3
InChIKeyPYNBBVBQRJHREH-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.02
Rot. Bonds2

About 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole

6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole (PubChem CID 151541213) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole
PubChem CID151541213
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC Name6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole
SMILESCc1nc2ccc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc2o1
InChIInChI=1S/C20H18FN3OS/c1-11-23-16-3-2-13(9-17(16)25-11)14-8-15(21)19-18(10-14)26-20(24-19)12-4-6-22-7-5-12/h2-3,8-10,12,22H,4-7H2,1H3
InChIKeyPYNBBVBQRJHREH-UHFFFAOYSA-N
XLogP5.02
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole?
The IUPAC name of 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole (CID 151541213) is 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole?
The canonical SMILES for 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole is Cc1nc2ccc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc2o1.
What is the InChIKey of 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole?
The InChIKey is PYNBBVBQRJHREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3OS/c1-11-23-16-3-2-13(9-17(16)25-11)14-8-15(21)19-18(10-14)26-20(24-19)12-4-6-22-7-5-12/h2-3,8-10,12,22H,4-7H2,1H3.
What are the key properties of 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole?
6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole has a molecular weight of 367.45 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 151541213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).