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

C22H22N4OS — CID 41099273

IUPAC2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESC[C@@H](c1nnc(-c2ccccc2)o1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H22N4OS/c1-15(20-24-25-21(27-20)16-8-3-2-4-9-16)26-13-7-10-17(14-26)22-23-18-11-5-6-12-19(18)28-22/h2-6,8-9,11-12,15,17H,7,10,13-14H2,1H3/t15-,17-/m0/s1
InChIKeyZRMOYBFYPALLGV-RDJZCZTQSA-N
MW390.51 g/mol
LogP5.29
Rot. Bonds4

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

2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 41099273) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID41099273
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESC[C@@H](c1nnc(-c2ccccc2)o1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H22N4OS/c1-15(20-24-25-21(27-20)16-8-3-2-4-9-16)26-13-7-10-17(14-26)22-23-18-11-5-6-12-19(18)28-22/h2-6,8-9,11-12,15,17H,7,10,13-14H2,1H3/t15-,17-/m0/s1
InChIKeyZRMOYBFYPALLGV-RDJZCZTQSA-N
XLogP5.29
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 25399378
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
(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile
CID 8652238
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 51699743
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9378088
(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
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9388388
(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 9235851
(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482222

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole (CID 41099273) is 2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole is C[C@@H](c1nnc(-c2ccccc2)o1)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is ZRMOYBFYPALLGV-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-15(20-24-25-21(27-20)16-8-3-2-4-9-16)26-13-7-10-17(14-26)22-23-18-11-5-6-12-19(18)28-22/h2-6,8-9,11-12,15,17H,7,10,13-14H2,1H3/t15-,17-/m0/s1.
What are the key properties of 2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole?
2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 390.51 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 41099273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).