N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide

C11H9N3O3S — CID 847128

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C11H9N3O3S/c1-6-13-14-11(18-6)12-10(15)7-2-3-8-9(4-7)17-5-16-8/h2-4H,5H2,1H3,(H,12,14,15)
InChIKeyPCRVABPCZOGPGA-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.83
Rot. Bonds2

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 847128) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID847128
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C11H9N3O3S/c1-6-13-14-11(18-6)12-10(15)7-2-3-8-9(4-7)17-5-16-8/h2-4H,5H2,1H3,(H,12,14,15)
InChIKeyPCRVABPCZOGPGA-UHFFFAOYSA-N
XLogP1.83
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 735968
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7191037
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45269218
N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45270915
N-(5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 45283580
ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7096099
N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40965609
N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1447082
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913
4-hydroxy-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 113357489
ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 24891926
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 847128) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide is Cc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is PCRVABPCZOGPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c1-6-13-14-11(18-6)12-10(15)7-2-3-8-9(4-7)17-5-16-8/h2-4H,5H2,1H3,(H,12,14,15).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 263.28 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 847128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).