2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

C22H21FN4OS — CID 25399378

IUPAC2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESC[C@@H](c1nnc(-c2ccc(F)cc2)o1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H21FN4OS/c1-14(20-25-26-21(28-20)15-8-10-17(23)11-9-15)27-12-4-5-16(13-27)22-24-18-6-2-3-7-19(18)29-22/h2-3,6-11,14,16H,4-5,12-13H2,1H3/t14-,16+/m0/s1
InChIKeyGMZGSFXWGBIZMI-GOEBONIOSA-N
MW408.50 g/mol
LogP5.43
Rot. Bonds4

About 2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 25399378) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID25399378
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESC[C@@H](c1nnc(-c2ccc(F)cc2)o1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H21FN4OS/c1-14(20-25-26-21(28-20)15-8-10-17(23)11-9-15)27-12-4-5-16(13-27)22-24-18-6-2-3-7-19(18)29-22/h2-3,6-11,14,16H,4-5,12-13H2,1H3/t14-,16+/m0/s1
InChIKeyGMZGSFXWGBIZMI-GOEBONIOSA-N
XLogP5.43
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 41099273
2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 9207421
2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135928225
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9378088
(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482222
(2R)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482213
(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile
CID 8652238
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 51680805
2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 55625854
5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 51699743
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8651828
2-(4-fluorophenyl)-5-[(1R)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 30637072

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 25399378) is 2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is C[C@@H](c1nnc(-c2ccc(F)cc2)o1)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is GMZGSFXWGBIZMI-GOEBONIOSA-N. The full InChI is InChI=1S/C22H21FN4OS/c1-14(20-25-26-21(28-20)15-8-10-17(23)11-9-15)27-12-4-5-16(13-27)22-24-18-6-2-3-7-19(18)29-22/h2-3,6-11,14,16H,4-5,12-13H2,1H3/t14-,16+/m0/s1.
What are the key properties of 2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 408.50 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 25399378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).