5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole

C20H16ClFN4S — CID 55855516

IUPAC5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole
SMILESFc1cccc2ncnc(N3CCC(c4nc5cc(Cl)ccc5s4)CC3)c12
InChIInChI=1S/C20H16ClFN4S/c21-13-4-5-17-16(10-13)25-20(27-17)12-6-8-26(9-7-12)19-18-14(22)2-1-3-15(18)23-11-24-19/h1-5,10-12H,6-9H2
InChIKeyOVNIMRYDXUOCRH-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.42
Rot. Bonds2

About 5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole

5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole (PubChem CID 55855516) has the molecular formula C20H16ClFN4S and a molecular weight of 398.89 g/mol. Its IUPAC name is 5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole
PubChem CID55855516
Molecular FormulaC20H16ClFN4S
Molecular Weight398.89 g/mol
Exact Mass398.08
IUPAC Name5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole
SMILESFc1cccc2ncnc(N3CCC(c4nc5cc(Cl)ccc5s4)CC3)c12
InChIInChI=1S/C20H16ClFN4S/c21-13-4-5-17-16(10-13)25-20(27-17)12-6-8-26(9-7-12)19-18-14(22)2-1-3-15(18)23-11-24-19/h1-5,10-12H,6-9H2
InChIKeyOVNIMRYDXUOCRH-UHFFFAOYSA-N
XLogP5.42
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole
CID 133475540
5-fluoro-2-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3-benzothiazole
CID 166186321
5-fluoro-4-(4-pyrimidin-2-yloxypiperidin-1-yl)quinazoline
CID 72881279
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone
CID 55638109
5-fluoro-4-[4-(1H-indol-3-yl)piperidin-1-yl]quinazoline
CID 55853938
[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 56816106
1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole
CID 56513636
N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide
CID 41419981
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-5-fluoroquinazoline
CID 55855492
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712
4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile
CID 51111339

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole (CID 55855516) is 5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole is Fc1cccc2ncnc(N3CCC(c4nc5cc(Cl)ccc5s4)CC3)c12.
What is the InChIKey of 5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is OVNIMRYDXUOCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4S/c21-13-4-5-17-16(10-13)25-20(27-17)12-6-8-26(9-7-12)19-18-14(22)2-1-3-15(18)23-11-24-19/h1-5,10-12H,6-9H2.
What are the key properties of 5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole?
5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 398.89 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 55855516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).