(4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C14H15N3O2S — CID 95898926

IUPAC(4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCCc1nnsc1C(=O)N1c2ccccc2OC[C@H]1C
InChIInChI=1S/C14H15N3O2S/c1-3-10-13(20-16-15-10)14(18)17-9(2)8-19-12-7-5-4-6-11(12)17/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1
InChIKeyAPYICSVEHOZZTH-SECBINFHSA-N
MW289.36 g/mol
LogP2.53
Rot. Bonds2

About (4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

(4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 95898926) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID95898926
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name(4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCCc1nnsc1C(=O)N1c2ccccc2OC[C@H]1C
InChIInChI=1S/C14H15N3O2S/c1-3-10-13(20-16-15-10)14(18)17-9(2)8-19-12-7-5-4-6-11(12)17/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1
InChIKeyAPYICSVEHOZZTH-SECBINFHSA-N
XLogP2.53
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
(2,6-dimethyl-3-pyridinyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71987114
(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71924779
(4-ethoxy-1-phenylpyrazol-3-yl)-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 95898987
[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 95898986
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one
CID 96519804
2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110729541
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone
CID 95898964
(4-ethylthiadiazol-5-yl)-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 95583727
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone
CID 71987117
(4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311120
[1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 126773291

Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 95898926) is (4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is CCc1nnsc1C(=O)N1c2ccccc2OC[C@H]1C.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is APYICSVEHOZZTH-SECBINFHSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-3-10-13(20-16-15-10)14(18)17-9(2)8-19-12-7-5-4-6-11(12)17/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
(4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 289.36 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 95898926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).