2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole

C28H27N3O2S — CID 122196369

IUPAC2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(OCCCN4CCC(c5nc6ccccc6s5)CC4)cc3)nc2c1
InChIInChI=1S/C28H27N3O2S/c1-3-8-25-23(6-1)29-27(33-25)20-10-12-22(13-11-20)32-19-5-16-31-17-14-21(15-18-31)28-30-24-7-2-4-9-26(24)34-28/h1-4,6-13,21H,5,14-19H2
InChIKeyCFVAAXIVOJKSJZ-UHFFFAOYSA-N
MW469.61 g/mol
LogP6.75
Rot. Bonds7

About 2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole

2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole (PubChem CID 122196369) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole
PubChem CID122196369
Molecular FormulaC28H27N3O2S
Molecular Weight469.61 g/mol
Exact Mass469.18
IUPAC Name2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(OCCCN4CCC(c5nc6ccccc6s5)CC4)cc3)nc2c1
InChIInChI=1S/C28H27N3O2S/c1-3-8-25-23(6-1)29-27(33-25)20-10-12-22(13-11-20)32-19-5-16-31-17-14-21(15-18-31)28-30-24-7-2-4-9-26(24)34-28/h1-4,6-13,21H,5,14-19H2
InChIKeyCFVAAXIVOJKSJZ-UHFFFAOYSA-N
XLogP6.75
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 56.75
H-Bond Donors ≤ 50
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 2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole (CID 122196369) is 2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(OCCCN4CCC(c5nc6ccccc6s5)CC4)cc3)nc2c1.
What is the InChIKey of 2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The InChIKey is CFVAAXIVOJKSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-3-8-25-23(6-1)29-27(33-25)20-10-12-22(13-11-20)32-19-5-16-31-17-14-21(15-18-31)28-30-24-7-2-4-9-26(24)34-28/h1-4,6-13,21H,5,14-19H2.
What are the key properties of 2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole has a molecular weight of 469.61 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propoxy]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 122196369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).