N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide

C20H19BrClN3O4 — CID 55813142

IUPACN-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)C1CCCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C20H19BrClN3O4/c21-14-3-4-17(23-10-14)24-19(26)12-2-1-5-25(11-12)20(27)13-8-15(22)18-16(9-13)28-6-7-29-18/h3-4,8-10,12H,1-2,5-7,11H2,(H,23,24,26)
InChIKeyAIVUXKATUZTTCS-UHFFFAOYSA-N
MW480.75 g/mol
LogP3.76
Rot. Bonds3

About N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide

N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide (PubChem CID 55813142) has the molecular formula C20H19BrClN3O4 and a molecular weight of 480.75 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide
PubChem CID55813142
Molecular FormulaC20H19BrClN3O4
Molecular Weight480.75 g/mol
Exact Mass479.02
IUPAC NameN-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)C1CCCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C20H19BrClN3O4/c21-14-3-4-17(23-10-14)24-19(26)12-2-1-5-25(11-12)20(27)13-8-15(22)18-16(9-13)28-6-7-29-18/h3-4,8-10,12H,1-2,5-7,11H2,(H,23,24,26)
InChIKeyAIVUXKATUZTTCS-UHFFFAOYSA-N
XLogP3.76
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.75
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide with MolForge

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Related Compounds

methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate
CID 51960685
N-(5-bromo-2-pyridinyl)-1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidine-3-carboxamide
CID 55992804
(3R)-N-(5-bromo-2-pyridinyl)-1-(2-cyclopentylacetyl)piperidine-3-carboxamide
CID 95761683
N-(5-bromo-2-pyridinyl)-1-(1-methyl-2-oxoquinoline-4-carbonyl)piperidine-3-carboxamide
CID 55931134
N-(5-bromo-2-pyridinyl)-1-(piperidine-3-carbonyl)piperidine-3-carboxamide
CID 119856395
(3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid
CID 125132586
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377
N-(5-bromo-2-pyridinyl)-1-[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]piperidine-3-carboxamide
CID 55815707
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736394
(3S)-N-(5-bromo-2-pyridinyl)-1-(3-cyclopentylpropanoyl)piperidine-3-carboxamide
CID 94134844
N-(5-bromo-2-pyridinyl)-1-(2-chloro-4,5-difluorobenzoyl)piperidine-4-carboxamide
CID 55930750
N-(5-bromo-2-pyridinyl)-1-(5-methyl-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxamide
CID 55930749

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide (CID 55813142) is N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide is O=C(Nc1ccc(Br)cn1)C1CCCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)C1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide?
The InChIKey is AIVUXKATUZTTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O4/c21-14-3-4-17(23-10-14)24-19(26)12-2-1-5-25(11-12)20(27)13-8-15(22)18-16(9-13)28-6-7-29-18/h3-4,8-10,12H,1-2,5-7,11H2,(H,23,24,26).
What are the key properties of N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide?
N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide has a molecular weight of 480.75 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 55813142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).