[5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone

C28H24N4O2S — CID 118473106

IUPAC[5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone
SMILESCc1ccc(N2CCC(c3nnc(C(=O)c4nc5ccc(-c6ccccc6)cc5s4)o3)CC2)cc1
InChIInChI=1S/C28H24N4O2S/c1-18-7-10-22(11-8-18)32-15-13-20(14-16-32)26-30-31-27(34-26)25(33)28-29-23-12-9-21(17-24(23)35-28)19-5-3-2-4-6-19/h2-12,17,20H,13-16H2,1H3
InChIKeySHUCUKFIQRTGIQ-UHFFFAOYSA-N
MW480.59 g/mol
LogP6.27
Rot. Bonds5

About [5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone

[5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone (PubChem CID 118473106) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is [5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone.

Molecular Properties

Compound Name[5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone
PubChem CID118473106
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC Name[5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone
SMILESCc1ccc(N2CCC(c3nnc(C(=O)c4nc5ccc(-c6ccccc6)cc5s4)o3)CC2)cc1
InChIInChI=1S/C28H24N4O2S/c1-18-7-10-22(11-8-18)32-15-13-20(14-16-32)26-30-31-27(34-26)25(33)28-29-23-12-9-21(17-24(23)35-28)19-5-3-2-4-6-19/h2-12,17,20H,13-16H2,1H3
InChIKeySHUCUKFIQRTGIQ-UHFFFAOYSA-N
XLogP6.27
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone?
The IUPAC name of [5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone (CID 118473106) is [5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone.
What is the SMILES notation for [5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone?
The canonical SMILES for [5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone is Cc1ccc(N2CCC(c3nnc(C(=O)c4nc5ccc(-c6ccccc6)cc5s4)o3)CC2)cc1.
What is the InChIKey of [5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone?
The InChIKey is SHUCUKFIQRTGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-18-7-10-22(11-8-18)32-15-13-20(14-16-32)26-30-31-27(34-26)25(33)28-29-23-12-9-21(17-24(23)35-28)19-5-3-2-4-6-19/h2-12,17,20H,13-16H2,1H3.
What are the key properties of [5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone?
[5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone has a molecular weight of 480.59 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone is sourced from PubChem (CID 118473106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).