N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide

C21H13Br2N3O3 — CID 42737773

IUPACN-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccc(-c2cn3cc(Br)cc(Br)c3n2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H13Br2N3O3/c22-14-8-16(23)20-25-17(10-26(20)9-14)12-2-1-3-15(6-12)24-21(27)13-4-5-18-19(7-13)29-11-28-18/h1-10H,11H2,(H,24,27)
InChIKeyDTNMSQVLOCEDLQ-UHFFFAOYSA-N
MW515.16 g/mol
LogP5.51
Rot. Bonds3

About N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42737773) has the molecular formula C21H13Br2N3O3 and a molecular weight of 515.16 g/mol. Its IUPAC name is N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42737773
Molecular FormulaC21H13Br2N3O3
Molecular Weight515.16 g/mol
Exact Mass512.93
IUPAC NameN-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccc(-c2cn3cc(Br)cc(Br)c3n2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H13Br2N3O3/c22-14-8-16(23)20-25-17(10-26(20)9-14)12-2-1-3-15(6-12)24-21(27)13-4-5-18-19(7-13)29-11-28-18/h1-10H,11H2,(H,24,27)
InChIKeyDTNMSQVLOCEDLQ-UHFFFAOYSA-N
XLogP5.51
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.16
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-methoxybenzamide
CID 42737775
2-chloro-N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]acetamide
CID 42658403
N-[3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7151281
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 110643698
N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 7214219
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42764774
N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide
CID 4776537
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
N-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50828830
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 3912982
N-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 71797933

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 42737773) is N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cccc(-c2cn3cc(Br)cc(Br)c3n2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DTNMSQVLOCEDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2N3O3/c22-14-8-16(23)20-25-17(10-26(20)9-14)12-2-1-3-15(6-12)24-21(27)13-4-5-18-19(7-13)29-11-28-18/h1-10H,11H2,(H,24,27).
What are the key properties of N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 515.16 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42737773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).