(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

C20H20BrNO5S — CID 27542426

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESO=C(OCc1cc2c(cc1Br)OCCO2)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H20BrNO5S/c21-15-11-17-16(25-7-8-26-17)10-14(15)12-27-20(24)13-3-5-22(6-4-13)19(23)18-2-1-9-28-18/h1-2,9-11,13H,3-8,12H2
InChIKeyJRYVYALSOGFWBH-UHFFFAOYSA-N
MW466.35 g/mol
LogP3.88
Rot. Bonds4

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 27542426) has the molecular formula C20H20BrNO5S and a molecular weight of 466.35 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
PubChem CID27542426
Molecular FormulaC20H20BrNO5S
Molecular Weight466.35 g/mol
Exact Mass465.02
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESO=C(OCc1cc2c(cc1Br)OCCO2)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H20BrNO5S/c21-15-11-17-16(25-7-8-26-17)10-14(15)12-27-20(24)13-3-5-22(6-4-13)19(23)18-2-1-9-28-18/h1-2,9-11,13H,3-8,12H2
InChIKeyJRYVYALSOGFWBH-UHFFFAOYSA-N
XLogP3.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (CID 27542426) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is O=C(OCc1cc2c(cc1Br)OCCO2)C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is JRYVYALSOGFWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5S/c21-15-11-17-16(25-7-8-26-17)10-14(15)12-27-20(24)13-3-5-22(6-4-13)19(23)18-2-1-9-28-18/h1-2,9-11,13H,3-8,12H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 466.35 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 27542426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).