1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol

C27H28N2O3S — CID 11213339

IUPAC1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol
SMILESOC1(c2ccccc2)CCN(CCCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C27H28N2O3S/c30-27(21-7-2-1-3-8-21)15-18-29(19-16-27)17-6-20-31-22-11-13-23(14-12-22)32-26-28-24-9-4-5-10-25(24)33-26/h1-5,7-14,30H,6,15-20H2
InChIKeyPDTIFQAUDNZZIV-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.84
Rot. Bonds8

About 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol

1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol (PubChem CID 11213339) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol
PubChem CID11213339
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol
SMILESOC1(c2ccccc2)CCN(CCCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C27H28N2O3S/c30-27(21-7-2-1-3-8-21)15-18-29(19-16-27)17-6-20-31-22-11-13-23(14-12-22)32-26-28-24-9-4-5-10-25(24)33-26/h1-5,7-14,30H,6,15-20H2
InChIKeyPDTIFQAUDNZZIV-UHFFFAOYSA-N
XLogP5.84
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol?
The IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol (CID 11213339) is 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol is OC1(c2ccccc2)CCN(CCCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol?
The InChIKey is PDTIFQAUDNZZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c30-27(21-7-2-1-3-8-21)15-18-29(19-16-27)17-6-20-31-22-11-13-23(14-12-22)32-26-28-24-9-4-5-10-25(24)33-26/h1-5,7-14,30H,6,15-20H2.
What are the key properties of 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol?
1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol has a molecular weight of 460.60 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propyl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 11213339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).