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

C31H34N2O3S — CID 85471165

IUPAC2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole
SMILESc1ccc(C2Oc3ccccc3OC2COCCCCN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C31H34N2O3S/c1-2-10-23(11-3-1)30-28(35-26-13-5-6-14-27(26)36-30)22-34-21-9-8-18-33-19-16-24(17-20-33)31-32-25-12-4-7-15-29(25)37-31/h1-7,10-15,24,28,30H,8-9,16-22H2
InChIKeyNUZXKZLGVSJZQL-UHFFFAOYSA-N
MW514.69 g/mol
LogP6.85
Rot. Bonds9

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

2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole (PubChem CID 85471165) has the molecular formula C31H34N2O3S and a molecular weight of 514.69 g/mol. Its IUPAC name is 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole
PubChem CID85471165
Molecular FormulaC31H34N2O3S
Molecular Weight514.69 g/mol
Exact Mass514.23
IUPAC Name2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole
SMILESc1ccc(C2Oc3ccccc3OC2COCCCCN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C31H34N2O3S/c1-2-10-23(11-3-1)30-28(35-26-13-5-6-14-27(26)36-30)22-34-21-9-8-18-33-19-16-24(17-20-33)31-32-25-12-4-7-15-29(25)37-31/h1-7,10-15,24,28,30H,8-9,16-22H2
InChIKeyNUZXKZLGVSJZQL-UHFFFAOYSA-N
XLogP6.85
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 56.85
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-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole (CID 85471165) is 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole is c1ccc(C2Oc3ccccc3OC2COCCCCN2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is NUZXKZLGVSJZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3S/c1-2-10-23(11-3-1)30-28(35-26-13-5-6-14-27(26)36-30)22-34-21-9-8-18-33-19-16-24(17-20-33)31-32-25-12-4-7-15-29(25)37-31/h1-7,10-15,24,28,30H,8-9,16-22H2.
What are the key properties of 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole?
2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 514.69 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 85471165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).