1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C23H21FN4O2S — CID 41208277

IUPAC1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H21FN4O2S/c24-16-10-8-15(9-11-16)22-26-20(30-27-22)12-13-21(29)28-14-4-3-6-18(28)23-25-17-5-1-2-7-19(17)31-23/h1-2,5,7-11,18H,3-4,6,12-14H2/t18-/m0/s1
InChIKeyUDINIVBPEIBXTR-SFHVURJKSA-N
MW436.51 g/mol
LogP5.17
Rot. Bonds5

About 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 41208277) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID41208277
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H21FN4O2S/c24-16-10-8-15(9-11-16)22-26-20(30-27-22)12-13-21(29)28-14-4-3-6-18(28)23-25-17-5-1-2-7-19(17)31-23/h1-2,5,7-11,18H,3-4,6,12-14H2/t18-/m0/s1
InChIKeyUDINIVBPEIBXTR-SFHVURJKSA-N
XLogP5.17
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 17413481
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 24501910
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 16598269
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25388512
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 55595656
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-2-ylpyrrolidin-1-yl)propan-1-one
CID 51092103
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70727121
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 41104221
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40815012
3-[3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 45353979
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 31790910

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 41208277) is 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is UDINIVBPEIBXTR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c24-16-10-8-15(9-11-16)22-26-20(30-27-22)12-13-21(29)28-14-4-3-6-18(28)23-25-17-5-1-2-7-19(17)31-23/h1-2,5,7-11,18H,3-4,6,12-14H2/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 436.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 41208277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).