2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole

C30H32N2O3S — CID 85471167

IUPAC2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole
SMILESc1ccc(C2Oc3ccccc3OC2COCCCN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C30H32N2O3S/c1-2-9-22(10-3-1)29-27(34-25-12-5-6-13-26(25)35-29)21-33-20-8-17-32-18-15-23(16-19-32)30-31-24-11-4-7-14-28(24)36-30/h1-7,9-14,23,27,29H,8,15-21H2
InChIKeyBAFXUENWHNQFKY-UHFFFAOYSA-N
MW500.66 g/mol
LogP6.46
Rot. Bonds8

About 2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole

2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole (PubChem CID 85471167) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is 2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole
PubChem CID85471167
Molecular FormulaC30H32N2O3S
Molecular Weight500.66 g/mol
Exact Mass500.21
IUPAC Name2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole
SMILESc1ccc(C2Oc3ccccc3OC2COCCCN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C30H32N2O3S/c1-2-9-22(10-3-1)29-27(34-25-12-5-6-13-26(25)35-29)21-33-20-8-17-32-18-15-23(16-19-32)30-31-24-11-4-7-14-28(24)36-30/h1-7,9-14,23,27,29H,8,15-21H2
InChIKeyBAFXUENWHNQFKY-UHFFFAOYSA-N
XLogP6.46
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 56.46
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-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole (CID 85471167) is 2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole is c1ccc(C2Oc3ccccc3OC2COCCCN2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is BAFXUENWHNQFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-2-9-22(10-3-1)29-27(34-25-12-5-6-13-26(25)35-29)21-33-20-8-17-32-18-15-23(16-19-32)30-31-24-11-4-7-14-28(24)36-30/h1-7,9-14,23,27,29H,8,15-21H2.
What are the key properties of 2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole?
2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 500.66 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 85471167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).