(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

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

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 39820921
1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 750217
N-ethoxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 18169040
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697615
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8698171
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 41041616
[4-(aminomethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 28706738
(4-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27844069
(1-morpholin-4-yl-1-oxopropan-2-yl) 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55379719
[2-(2,5-difluoroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697581
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697575

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).