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

C12H11N3O3S — CID 1447082

IUPACN-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1nnc(N(C)C(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C12H11N3O3S/c1-7-13-14-12(19-7)15(2)11(16)8-3-4-9-10(5-8)18-6-17-9/h3-5H,6H2,1-2H3
InChIKeyPUQJXVXYGBZJKX-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.85
Rot. Bonds2

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

N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 1447082) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID1447082
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC NameN-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1nnc(N(C)C(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C12H11N3O3S/c1-7-13-14-12(19-7)15(2)11(16)8-3-4-9-10(5-8)18-6-17-9/h3-5H,6H2,1-2H3
InChIKeyPUQJXVXYGBZJKX-UHFFFAOYSA-N
XLogP1.85
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 12679001
N-(4-aminophenyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 28894383
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
1-(1,3-benzodioxol-5-yl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 63737830
N-methyl-N-(2-methyl-3H-benzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 110866873
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 47044607
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
N-methyl-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 12641855
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954603
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 1447082) is N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide is Cc1nnc(N(C)C(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is PUQJXVXYGBZJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-7-13-14-12(19-7)15(2)11(16)8-3-4-9-10(5-8)18-6-17-9/h3-5H,6H2,1-2H3.
What are the key properties of N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 277.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1447082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).