N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H12BrN3O4 — CID 16821917

IUPACN-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nnc(-c2ccc(Br)cc2)o1)C1COc2ccccc2O1
InChIInChI=1S/C17H12BrN3O4/c18-11-7-5-10(6-8-11)16-20-21-17(25-16)19-15(22)14-9-23-12-3-1-2-4-13(12)24-14/h1-8,14H,9H2,(H,19,21,22)
InChIKeyYRDQFQXKHGEQPW-UHFFFAOYSA-N
MW402.20 g/mol
LogP3.28
Rot. Bonds3

About N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 16821917) has the molecular formula C17H12BrN3O4 and a molecular weight of 402.20 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID16821917
Molecular FormulaC17H12BrN3O4
Molecular Weight402.20 g/mol
Exact Mass401.00
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nnc(-c2ccc(Br)cc2)o1)C1COc2ccccc2O1
InChIInChI=1S/C17H12BrN3O4/c18-11-7-5-10(6-8-11)16-20-21-17(25-16)19-15(22)14-9-23-12-3-1-2-4-13(12)24-14/h1-8,14H,9H2,(H,19,21,22)
InChIKeyYRDQFQXKHGEQPW-UHFFFAOYSA-N
XLogP3.28
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43976751
N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44922070
N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 16821623
(3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2104594
(3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42278646
N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44921482
(3S)-N-(4-bromo-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7924464
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 71903623
N-[3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 50841874
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 16821917) is N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nnc(-c2ccc(Br)cc2)o1)C1COc2ccccc2O1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YRDQFQXKHGEQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O4/c18-11-7-5-10(6-8-11)16-20-21-17(25-16)19-15(22)14-9-23-12-3-1-2-4-13(12)24-14/h1-8,14H,9H2,(H,19,21,22).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 402.20 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 16821917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).