[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone

C27H21FN4OS — CID 41115411

IUPAC[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C27H21FN4OS/c28-19-10-11-23-25(16-19)34-27(30-23)32-14-12-31(13-15-32)26(33)21-17-24(18-6-2-1-3-7-18)29-22-9-5-4-8-20(21)22/h1-11,16-17H,12-15H2
InChIKeyRGYNPZDIDZFARN-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.61
Rot. Bonds3

About [4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone

[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone (PubChem CID 41115411) has the molecular formula C27H21FN4OS and a molecular weight of 468.56 g/mol. Its IUPAC name is [4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
PubChem CID41115411
Molecular FormulaC27H21FN4OS
Molecular Weight468.56 g/mol
Exact Mass468.14
IUPAC Name[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C27H21FN4OS/c28-19-10-11-23-25(16-19)34-27(30-23)32-14-12-31(13-15-32)26(33)21-17-24(18-6-2-1-3-7-18)29-22-9-5-4-8-20(21)22/h1-11,16-17H,12-15H2
InChIKeyRGYNPZDIDZFARN-UHFFFAOYSA-N
XLogP5.61
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 41115721
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111
ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 157251546
[2-(4-fluorophenyl)quinolin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18287541
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 7539147
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 43981742
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539120
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 43983003
(2,4-dichlorophenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539124
(6-fluoro-2-phenylquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3557816
[2-(3-bromophenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 4554778
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 3252476

Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone?
The IUPAC name of [4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone (CID 41115411) is [4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone.
What is the SMILES notation for [4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone?
The canonical SMILES for [4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone is O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of [4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone?
The InChIKey is RGYNPZDIDZFARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4OS/c28-19-10-11-23-25(16-19)34-27(30-23)32-14-12-31(13-15-32)26(33)21-17-24(18-6-2-1-3-7-18)29-22-9-5-4-8-20(21)22/h1-11,16-17H,12-15H2.
What are the key properties of [4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone?
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone has a molecular weight of 468.56 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone is sourced from PubChem (CID 41115411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).