(3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate

C21H18N4O5 — CID 143844907

IUPAC(3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate
SMILESCOc1cc(OC)cc(OC(=O)N(N)c2ccccc2-c2nc3ncccc3o2)c1
InChIInChI=1S/C21H18N4O5/c1-27-13-10-14(28-2)12-15(11-13)29-21(26)25(22)17-7-4-3-6-16(17)20-24-19-18(30-20)8-5-9-23-19/h3-12H,22H2,1-2H3
InChIKeyOQGKOKLFZFNYLE-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.79
Rot. Bonds5

About (3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate

(3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate (PubChem CID 143844907) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate
PubChem CID143844907
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name(3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate
SMILESCOc1cc(OC)cc(OC(=O)N(N)c2ccccc2-c2nc3ncccc3o2)c1
InChIInChI=1S/C21H18N4O5/c1-27-13-10-14(28-2)12-15(11-13)29-21(26)25(22)17-7-4-3-6-16(17)20-24-19-18(30-20)8-5-9-23-19/h3-12H,22H2,1-2H3
InChIKeyOQGKOKLFZFNYLE-UHFFFAOYSA-N
XLogP3.79
TPSA112.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethylphenyl) N-methyl-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate
CID 89377204
2-(2,5-dimethoxyphenyl)-[1,3]oxazolo[4,5-b]pyridine
CID 91684021
2-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 58285138
3,5-dimethoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1207670
3-fluoro-4-methoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 59679941
N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide
CID 3161491
2-(2-methoxy-5-methyl-3-pyridinyl)-[1,3]oxazolo[4,5-b]pyridine
CID 89434382
2-methyl-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenoxypropanamide
CID 30308461
4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline
CID 143409618
(3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate
CID 59680281
4-amino-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenol
CID 936032
(4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline
CID 158737281

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate?
The IUPAC name of (3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate (CID 143844907) is (3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate.
What is the SMILES notation for (3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate?
The canonical SMILES for (3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate is COc1cc(OC)cc(OC(=O)N(N)c2ccccc2-c2nc3ncccc3o2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate?
The InChIKey is OQGKOKLFZFNYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-27-13-10-14(28-2)12-15(11-13)29-21(26)25(22)17-7-4-3-6-16(17)20-24-19-18(30-20)8-5-9-23-19/h3-12H,22H2,1-2H3.
What are the key properties of (3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate?
(3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate has a molecular weight of 406.40 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate is sourced from PubChem (CID 143844907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).