3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole

C27H27F2N3S — CID 54670950

IUPAC3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole
SMILESFc1ccc(C(CCCN2CCN(c3nsc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H27F2N3S/c28-22-11-7-20(8-12-22)24(21-9-13-23(29)14-10-21)5-3-15-31-16-18-32(19-17-31)27-25-4-1-2-6-26(25)33-30-27/h1-2,4,6-14,24H,3,5,15-19H2
InChIKeyVNGBYVBYXGOMMP-UHFFFAOYSA-N
MW463.60 g/mol
LogP6.31
Rot. Bonds7

About 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole

3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 54670950) has the molecular formula C27H27F2N3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID54670950
Molecular FormulaC27H27F2N3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole
SMILESFc1ccc(C(CCCN2CCN(c3nsc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H27F2N3S/c28-22-11-7-20(8-12-22)24(21-9-13-23(29)14-10-21)5-3-15-31-16-18-32(19-17-31)27-25-4-1-2-6-26(25)33-30-27/h1-2,4,6-14,24H,3,5,15-19H2
InChIKeyVNGBYVBYXGOMMP-UHFFFAOYSA-N
XLogP6.31
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 13232485
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid
CID 19372839
1-[4,4-bis(4-fluorophenyl)butyl]-4-(pyridin-2-ylmethyl)piperazine
CID 25164681
3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole
CID 91840906
5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
CID 21277222
3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 174338775
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxamide
CID 10026785
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide
CID 56943596
benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
CID 172792056
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione
CID 67885587
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole (CID 54670950) is 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole is Fc1ccc(C(CCCN2CCN(c3nsc4ccccc34)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is VNGBYVBYXGOMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3S/c28-22-11-7-20(8-12-22)24(21-9-13-23(29)14-10-21)5-3-15-31-16-18-32(19-17-31)27-25-4-1-2-6-26(25)33-30-27/h1-2,4,6-14,24H,3,5,15-19H2.
What are the key properties of 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 463.60 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 54670950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).