2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole

C21H19FN4OS — CID 133475540

IUPAC2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole
SMILESCOc1cc2c(N3CCC(c4nc5ccccc5s4)CC3)ncnc2cc1F
InChIInChI=1S/C21H19FN4OS/c1-27-18-10-14-17(11-15(18)22)23-12-24-20(14)26-8-6-13(7-9-26)21-25-16-4-2-3-5-19(16)28-21/h2-5,10-13H,6-9H2,1H3
InChIKeyVHZSSUUTTPIKFL-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.77
Rot. Bonds3

About 2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole

2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole (PubChem CID 133475540) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole
PubChem CID133475540
Molecular FormulaC21H19FN4OS
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC Name2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole
SMILESCOc1cc2c(N3CCC(c4nc5ccccc5s4)CC3)ncnc2cc1F
InChIInChI=1S/C21H19FN4OS/c1-27-18-10-14-17(11-15(18)22)23-12-24-20(14)26-8-6-13(7-9-26)21-25-16-4-2-3-5-19(16)28-21/h2-5,10-13H,6-9H2,1H3
InChIKeyVHZSSUUTTPIKFL-UHFFFAOYSA-N
XLogP4.77
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-fluoro-6-methoxy-4-pyrrolidin-1-ylquinazoline
CID 133475447
5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole
CID 55855516
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole
CID 16857573
4-(7-fluoro-6-methoxyquinazolin-4-yl)-2-(oxolan-2-yl)morpholine
CID 133493384
2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388179
4-(2,3-dimethylpyrrolidin-1-yl)-7-fluoro-6-methoxyquinazoline
CID 133492499
(2S)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]butan-1-amine
CID 155128602
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9218701
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone
CID 52652087
2-[4-(7-fluoro-6-methoxyquinazolin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 133475633
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,6-dimethoxyphenyl)acetamide
CID 1429727
5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole
CID 166186321

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole (CID 133475540) is 2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole is COc1cc2c(N3CCC(c4nc5ccccc5s4)CC3)ncnc2cc1F.
What is the InChIKey of 2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is VHZSSUUTTPIKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-27-18-10-14-17(11-15(18)22)23-12-24-20(14)26-8-6-13(7-9-26)21-25-16-4-2-3-5-19(16)28-21/h2-5,10-13H,6-9H2,1H3.
What are the key properties of 2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole?
2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 394.48 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 133475540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).