3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one

C12H12N4O2S — CID 55046530

IUPAC3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one
SMILESCCNc1snnc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C12H12N4O2S/c1-2-13-11-8(14-15-19-11)7-16-9-5-3-4-6-10(9)18-12(16)17/h3-6,13H,2,7H2,1H3
InChIKeyJITWDGHUDZDRFH-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.93
Rot. Bonds4

About 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one

3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 55046530) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID55046530
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one
SMILESCCNc1snnc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C12H12N4O2S/c1-2-13-11-8(14-15-19-11)7-16-9-5-3-4-6-10(9)18-12(16)17/h3-6,13H,2,7H2,1H3
InChIKeyJITWDGHUDZDRFH-UHFFFAOYSA-N
XLogP1.93
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-4-[(2-propylbenzimidazol-1-yl)methyl]thiadiazol-5-amine
CID 115971046
4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine
CID 62231992
3-[[6-(propylamino)-2-pyridinyl]methyl]-1,3-benzoxazol-2-one
CID 79231510
3-[[6-(propylamino)-3-pyridinyl]methyl]-1,3-benzoxazol-2-one
CID 62208505
3-[(6-chloropyridazin-3-yl)methyl]-1,3-benzoxazol-2-one
CID 104513870
1-[[5-(ethylamino)thiadiazol-4-yl]methyl]pyrrole-2-carbonitrile
CID 114652327
3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 66192535
2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide
CID 65248701
3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-thiazinane-2,4-dione
CID 113382332
3-[(pyridin-2-ylamino)methyl]-1,3-benzoxazol-2-one
CID 4093318
3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one
CID 60765754
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 31036968

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one (CID 55046530) is 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one is CCNc1snnc1Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is JITWDGHUDZDRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-2-13-11-8(14-15-19-11)7-16-9-5-3-4-6-10(9)18-12(16)17/h3-6,13H,2,7H2,1H3.
What are the key properties of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one?
3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 276.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 55046530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).