4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline

C21H20N4O2S — CID 143409618

IUPAC4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline
SMILESCN1CCOc2cc(S)ccc21.Nc1ccccc1-c1nc2ncccc2o1
InChIInChI=1S/C12H9N3O.C9H11NOS/c13-9-5-2-1-4-8(9)12-15-11-10(16-12)6-3-7-14-11;1-10-4-5-11-9-6-7(12)2-3-8(9)10/h1-7H,13H2;2-3,6,12H,4-5H2,1H3
InChIKeyIAHKYVAINHRZQX-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.28
Rot. Bonds1

About 4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline

4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline (PubChem CID 143409618) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline.

Molecular Properties

Compound Name4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline
PubChem CID143409618
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline
SMILESCN1CCOc2cc(S)ccc21.Nc1ccccc1-c1nc2ncccc2o1
InChIInChI=1S/C12H9N3O.C9H11NOS/c13-9-5-2-1-4-8(9)12-15-11-10(16-12)6-3-7-14-11;1-10-4-5-11-9-6-7(12)2-3-8(9)10/h1-7H,13H2;2-3,6,12H,4-5H2,1H3
InChIKeyIAHKYVAINHRZQX-UHFFFAOYSA-N
XLogP4.28
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone
CID 143408853
(3,5-dimethoxyphenyl) N-amino-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate
CID 143844907
4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2-oxazol-5-amine
CID 117334117
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1167017
4-amino-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenol
CID 936032
4-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;4-chloro-2-([1,3]oxazolo[5,4-b]pyridin-2-yl)aniline;4-chloro-2-([1,3]oxazolo[4,5-c]pyridin-2-yl)aniline;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;2-([1,3]oxazolo[5,4-b]pyridin-2-yl)aniline;2-([1,3]oxazolo[4,5-c]pyridin-2-yl)aniline
CID 159330620
2,4-dichloro-6-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline
CID 95911073
ethane;2-phenyl-[1,3]oxazolo[4,5-b]pyridine
CID 91297789
1-(benzenesulfonyl)-7-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine
CID 67244132
(3,5-dimethylphenyl) N-methyl-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate
CID 89377204
2-(3-chloro-2-ethylphenyl)-[1,3]oxazolo[4,5-b]pyridine
CID 151529982
ethane;4-methyl-2,3-dihydro-1,4-benzoxazine
CID 142222866

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline?
The IUPAC name of 4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline (CID 143409618) is 4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline.
What is the SMILES notation for 4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline?
The canonical SMILES for 4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline is CN1CCOc2cc(S)ccc21.Nc1ccccc1-c1nc2ncccc2o1.
What is the InChIKey of 4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline?
The InChIKey is IAHKYVAINHRZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O.C9H11NOS/c13-9-5-2-1-4-8(9)12-15-11-10(16-12)6-3-7-14-11;1-10-4-5-11-9-6-7(12)2-3-8(9)10/h1-7H,13H2;2-3,6,12H,4-5H2,1H3.
What are the key properties of 4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline?
4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline has a molecular weight of 392.48 g/mol, XLogP of 4.28, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3-dihydro-1,4-benzoxazine-7-thiol;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline is sourced from PubChem (CID 143409618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).