7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one

C21H19FN4OS — CID 156889308

IUPAC7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one
SMILESCc1nc2c(F)cc(-c3ccc4c(=O)n(C5CCNCC5)cnc4c3)cc2s1
InChIInChI=1S/C21H19FN4OS/c1-12-25-20-17(22)8-14(10-19(20)28-12)13-2-3-16-18(9-13)24-11-26(21(16)27)15-4-6-23-7-5-15/h2-3,8-11,15,23H,4-7H2,1H3
InChIKeyWUXBPFMCIXYVAT-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.05
Rot. Bonds2

About 7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one

7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one (PubChem CID 156889308) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is 7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one.

Molecular Properties

Compound Name7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one
PubChem CID156889308
Molecular FormulaC21H19FN4OS
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC Name7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one
SMILESCc1nc2c(F)cc(-c3ccc4c(=O)n(C5CCNCC5)cnc4c3)cc2s1
InChIInChI=1S/C21H19FN4OS/c1-12-25-20-17(22)8-14(10-19(20)28-12)13-2-3-16-18(9-13)24-11-26(21(16)27)15-4-6-23-7-5-15/h2-3,8-11,15,23H,4-7H2,1H3
InChIKeyWUXBPFMCIXYVAT-UHFFFAOYSA-N
XLogP4.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one?
The IUPAC name of 7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one (CID 156889308) is 7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one.
What is the SMILES notation for 7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one?
The canonical SMILES for 7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one is Cc1nc2c(F)cc(-c3ccc4c(=O)n(C5CCNCC5)cnc4c3)cc2s1.
What is the InChIKey of 7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one?
The InChIKey is WUXBPFMCIXYVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-12-25-20-17(22)8-14(10-19(20)28-12)13-2-3-16-18(9-13)24-11-26(21(16)27)15-4-6-23-7-5-15/h2-3,8-11,15,23H,4-7H2,1H3.
What are the key properties of 7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one?
7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one has a molecular weight of 394.48 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-3-piperidin-4-ylquinazolin-4-one is sourced from PubChem (CID 156889308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).