N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H17N3O4 — CID 1167017

IUPACN-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1c(NC(=O)c2ccc3c(c2)OCCO3)cccc1-c1nc2ncccc2o1
InChIInChI=1S/C22H17N3O4/c1-13-15(22-25-20-18(29-22)6-3-9-23-20)4-2-5-16(13)24-21(26)14-7-8-17-19(12-14)28-11-10-27-17/h2-9,12H,10-11H2,1H3,(H,24,26)
InChIKeyCBEMAYRXEFFTFT-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.22
Rot. Bonds3

About N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1167017) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1167017
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC NameN-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1c(NC(=O)c2ccc3c(c2)OCCO3)cccc1-c1nc2ncccc2o1
InChIInChI=1S/C22H17N3O4/c1-13-15(22-25-20-18(29-22)6-3-9-23-20)4-2-5-16(13)24-21(26)14-7-8-17-19(12-14)28-11-10-27-17/h2-9,12H,10-11H2,1H3,(H,24,26)
InChIKeyCBEMAYRXEFFTFT-UHFFFAOYSA-N
XLogP4.22
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-iodo-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1102670
N-[4-hydroxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135629625
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1143884
3-chloro-4-ethoxy-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1364042
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-propoxybenzamide
CID 2275973
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-(2-oxochromen-3-yl)benzamide
CID 3968758
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110317
3-fluoro-4-methoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 59679941
N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1339872
2-methyl-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenoxypropanamide
CID 30308461
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095336
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55663053

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1167017) is N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1c(NC(=O)c2ccc3c(c2)OCCO3)cccc1-c1nc2ncccc2o1.
What is the InChIKey of N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is CBEMAYRXEFFTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-13-15(22-25-20-18(29-22)6-3-9-23-20)4-2-5-16(13)24-21(26)14-7-8-17-19(12-14)28-11-10-27-17/h2-9,12H,10-11H2,1H3,(H,24,26).
What are the key properties of N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1167017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).