1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one

C13H13N3O3S — CID 656109

IUPAC1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C13H13N3O3S/c1-8(17)6-12-15-13(20-16-12)14-9-2-3-10-11(7-9)19-5-4-18-10/h2-3,7H,4-6H2,1H3,(H,14,15,16)
InChIKeyZAZMCEKFDOXOPX-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.18
Rot. Bonds4

About 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one

1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 656109) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID656109
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C13H13N3O3S/c1-8(17)6-12-15-13(20-16-12)14-9-2-3-10-11(7-9)19-5-4-18-10/h2-3,7H,4-6H2,1H3,(H,14,15,16)
InChIKeyZAZMCEKFDOXOPX-UHFFFAOYSA-N
XLogP2.18
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one with MolForge

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Related Compounds

1-{5-[(3,4-Dimethoxyphenyl)amino]-1,2,4-thiadiazol-3-yl}propan-2-one
CID 647717
1-{5-[(4-Methoxyphenyl)amino]-1,2,4-thiadiazol-3-yl}propan-2-one
CID 756524
1-[5-(3-Methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 4694173
3-ethyl-N-(4-fluoro-3-methoxyphenyl)-1,2,4-thiadiazol-5-amine
CID 133502203
N-(3-fluoro-5-methoxyphenyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 133526815
N-(4-fluoro-3-methoxyphenyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 133527416
3-(2-methoxyethyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-thiadiazol-5-amine
CID 133540462
3-(2-methoxyethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-thiadiazol-5-amine
CID 133540570
N-(4-ethoxy-3-fluorophenyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 133540682
N-[4-(3-fluorophenoxy)phenyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 133540686
N-[3-fluoro-4-(2-methoxyphenoxy)phenyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 133540719
1-{5-[(4-Ethoxyphenyl)amino]-1,2,4-thiadiazol-3-yl}propan-2-one
CID 858321

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one (CID 656109) is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one is CC(=O)Cc1nsc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is ZAZMCEKFDOXOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8(17)6-12-15-13(20-16-12)14-9-2-3-10-11(7-9)19-5-4-18-10/h2-3,7H,4-6H2,1H3,(H,14,15,16).
What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 291.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 656109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).