1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one

C27H24F3N3OS — CID 59178282

IUPAC1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one
SMILESO=C(Cc1nc2ccc(F)cc2s1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H24F3N3OS/c28-20-5-1-18(2-6-20)27(19-3-7-21(29)8-4-19)33-13-11-32(12-14-33)17-23(34)16-26-31-24-10-9-22(30)15-25(24)35-26/h1-10,15,27H,11-14,16-17H2
InChIKeyMTNWLYXHRHQKOL-UHFFFAOYSA-N
MW495.57 g/mol
LogP5.23
Rot. Bonds7

About 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one (PubChem CID 59178282) has the molecular formula C27H24F3N3OS and a molecular weight of 495.57 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one
PubChem CID59178282
Molecular FormulaC27H24F3N3OS
Molecular Weight495.57 g/mol
Exact Mass495.16
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one
SMILESO=C(Cc1nc2ccc(F)cc2s1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H24F3N3OS/c28-20-5-1-18(2-6-20)27(19-3-7-21(29)8-4-19)33-13-11-32(12-14-33)17-23(34)16-26-31-24-10-9-22(30)15-25(24)35-26/h1-10,15,27H,11-14,16-17H2
InChIKeyMTNWLYXHRHQKOL-UHFFFAOYSA-N
XLogP5.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one (CID 59178282) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one is O=C(Cc1nc2ccc(F)cc2s1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one?
The InChIKey is MTNWLYXHRHQKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3OS/c28-20-5-1-18(2-6-20)27(19-3-7-21(29)8-4-19)33-13-11-32(12-14-33)17-23(34)16-26-31-24-10-9-22(30)15-25(24)35-26/h1-10,15,27H,11-14,16-17H2.
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one?
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one has a molecular weight of 495.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one is sourced from PubChem (CID 59178282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).