3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate

C33H34NO6S- — CID 22128118

IUPAC3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate
SMILESO=C([O-])N1CCC(c2ccc(OCCCC3(c4ccccc4)OCCO3)cc2)C(OCc2ccc3sccc3c2)C1
InChIInChI=1S/C33H35NO6S/c35-32(36)34-16-13-29(30(22-34)38-23-24-7-12-31-26(21-24)14-20-41-31)25-8-10-28(11-9-25)37-17-4-15-33(39-18-19-40-33)27-5-2-1-3-6-27/h1-3,5-12,14,20-21,29-30H,4,13,15-19,22-23H2,(H,35,36)/p-1
InChIKeyFESAWNSSEYURSC-UHFFFAOYSA-M
MW572.70 g/mol
LogP5.68
Rot. Bonds10

About 3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate

3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 22128118) has the molecular formula C33H34NO6S- and a molecular weight of 572.70 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate
PubChem CID22128118
Molecular FormulaC33H34NO6S-
Molecular Weight572.70 g/mol
Exact Mass572.21
IUPAC Name3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate
SMILESO=C([O-])N1CCC(c2ccc(OCCCC3(c4ccccc4)OCCO3)cc2)C(OCc2ccc3sccc3c2)C1
InChIInChI=1S/C33H35NO6S/c35-32(36)34-16-13-29(30(22-34)38-23-24-7-12-31-26(21-24)14-20-41-31)25-8-10-28(11-9-25)37-17-4-15-33(39-18-19-40-33)27-5-2-1-3-6-27/h1-3,5-12,14,20-21,29-30H,4,13,15-19,22-23H2,(H,35,36)/p-1
InChIKeyFESAWNSSEYURSC-UHFFFAOYSA-M
XLogP5.68
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of 3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate (CID 22128118) is 3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for 3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for 3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate is O=C([O-])N1CCC(c2ccc(OCCCC3(c4ccccc4)OCCO3)cc2)C(OCc2ccc3sccc3c2)C1.
What is the InChIKey of 3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is FESAWNSSEYURSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H35NO6S/c35-32(36)34-16-13-29(30(22-34)38-23-24-7-12-31-26(21-24)14-20-41-31)25-8-10-28(11-9-25)37-17-4-15-33(39-18-19-40-33)27-5-2-1-3-6-27/h1-3,5-12,14,20-21,29-30H,4,13,15-19,22-23H2,(H,35,36)/p-1.
What are the key properties of 3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate?
3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 572.70 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-ylmethoxy)-4-[4-[3-(2-phenyl-1,3-dioxolan-2-yl)propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22128118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).