6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one

C12H12N4O2S — CID 82360077

IUPAC6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(-c3nnc(CN)s3)cc21
InChIInChI=1S/C12H12N4O2S/c1-16-8-4-7(12-15-14-10(5-13)19-12)2-3-9(8)18-6-11(16)17/h2-4H,5-6,13H2,1H3
InChIKeyTXBZTZUNJPSXES-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.02
Rot. Bonds2

About 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one

6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 82360077) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID82360077
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(-c3nnc(CN)s3)cc21
InChIInChI=1S/C12H12N4O2S/c1-16-8-4-7(12-15-14-10(5-13)19-12)2-3-9(8)18-6-11(16)17/h2-4H,5-6,13H2,1H3
InChIKeyTXBZTZUNJPSXES-UHFFFAOYSA-N
XLogP1.02
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-methoxyphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001096
6-(6-amino-2-methylpyrimidin-4-yl)-4-methyl-1,4-benzoxazin-3-one
CID 96667520
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
2-[2-ethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazol-6-yl]acetic acid
CID 82035729
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
7-[4-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one
CID 116994811
6-[3-(aminomethyl)-6-chloroimidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one
CID 39199460
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile
CID 116900870
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
CID 82371328
N-[5-[2-(dimethylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 157015373
6-(2-hydrazinyl-1H-imidazol-5-yl)-4-methyl-1,4-benzoxazin-3-one
CID 116884146

Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one (CID 82360077) is 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(-c3nnc(CN)s3)cc21.
What is the InChIKey of 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is TXBZTZUNJPSXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-16-8-4-7(12-15-14-10(5-13)19-12)2-3-9(8)18-6-11(16)17/h2-4H,5-6,13H2,1H3.
What are the key properties of 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one?
6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 276.32 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82360077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).