4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H18N4O2S — CID 75428792

IUPAC4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(C)C(=O)C1CN(Cc2cccc3nsnc23)c2ccccc2O1
InChIInChI=1S/C18H18N4O2S/c1-21(2)18(23)16-11-22(14-8-3-4-9-15(14)24-16)10-12-6-5-7-13-17(12)20-25-19-13/h3-9,16H,10-11H2,1-2H3
InChIKeyQBBAQYDQHRJMML-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.55
Rot. Bonds3

About 4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 75428792) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID75428792
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(C)C(=O)C1CN(Cc2cccc3nsnc23)c2ccccc2O1
InChIInChI=1S/C18H18N4O2S/c1-21(2)18(23)16-11-22(14-8-3-4-9-15(14)24-16)10-12-6-5-7-13-17(12)20-25-19-13/h3-9,16H,10-11H2,1-2H3
InChIKeyQBBAQYDQHRJMML-UHFFFAOYSA-N
XLogP2.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

2-(2-Methylindol-1-yl)-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 16316230
4-(2,1,3-Benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 164611502
2-[2-(2H-benzotriazol-2-yl)-4-methylphenoxy]-N-[4-(morpholin-4-yl)phenyl]acetamide
CID 1283006
2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 29614965
2-(2-methylindol-1-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40683305
N-(2,1,3-Benzothiadiazol-4-YL)-2-(6-tert-butyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL)acetamide
CID 46291396
N-(2,1,3-Benzothiadiazol-4-YL)-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL)acetamide
CID 46291397
N~1~-(2,1,3-Benzothiadiazol-4-YL)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-YL)butanamide
CID 46291416
N-(2,1,3-Benzothiadiazol-4-YL)-4-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL)butanamide
CID 46291417
4,7-Dimethyl-2,1,3-benzothiadiazole;3,7-dimethyl-10-octylphenoxazine
CID 91325411
[2-(2,1,3-Benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737517
(2S)-4-[2-(2-methylindol-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9088795

Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 75428792) is 4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN(C)C(=O)C1CN(Cc2cccc3nsnc23)c2ccccc2O1.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QBBAQYDQHRJMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-21(2)18(23)16-11-22(14-8-3-4-9-15(14)24-16)10-12-6-5-7-13-17(12)20-25-19-13/h3-9,16H,10-11H2,1-2H3.
What are the key properties of 4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzothiadiazol-4-ylmethyl)-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75428792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).