(4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone

C33H29FN4O2S — CID 3369596

IUPAC(4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
SMILESO=C(c1cccc(Oc2nc(Cc3ccc(F)cc3)ns2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H29FN4O2S/c34-28-16-14-24(15-17-28)22-30-35-33(41-36-30)40-29-13-7-12-27(23-29)32(39)38-20-18-37(19-21-38)31(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-17,23,31H,18-22H2
InChIKeyLNYDYRSDUGBKFN-UHFFFAOYSA-N
MW564.69 g/mol
LogP6.61
Rot. Bonds8

About (4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone

(4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone (PubChem CID 3369596) has the molecular formula C33H29FN4O2S and a molecular weight of 564.69 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
PubChem CID3369596
Molecular FormulaC33H29FN4O2S
Molecular Weight564.69 g/mol
Exact Mass564.20
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
SMILESO=C(c1cccc(Oc2nc(Cc3ccc(F)cc3)ns2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H29FN4O2S/c34-28-16-14-24(15-17-28)22-30-35-33(41-36-30)40-29-13-7-12-27(23-29)32(39)38-20-18-37(19-21-38)31(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-17,23,31H,18-22H2
InChIKeyLNYDYRSDUGBKFN-UHFFFAOYSA-N
XLogP6.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 5224962
[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3500059
1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 42778278
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-phenylethyl)benzamide
CID 4304548
(4-ethylpiperazin-1-yl)-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3956940
[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42775928
[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4997982
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3903383
1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone
CID 3970627
N-benzhydryl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 5097406
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
CID 3602619

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone (CID 3369596) is (4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone is O=C(c1cccc(Oc2nc(Cc3ccc(F)cc3)ns2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The InChIKey is LNYDYRSDUGBKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O2S/c34-28-16-14-24(15-17-28)22-30-35-33(41-36-30)40-29-13-7-12-27(23-29)32(39)38-20-18-37(19-21-38)31(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-17,23,31H,18-22H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
(4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone has a molecular weight of 564.69 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone is sourced from PubChem (CID 3369596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).