N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide

C19H16N4O4S — CID 53100000

IUPACN-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(C(=O)NCc2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)c1
InChIInChI=1S/C19H16N4O4S/c1-11-3-2-4-12(7-11)17(24)20-9-16-22-23-19(28-16)18(25)21-13-5-6-14-15(8-13)27-10-26-14/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyBFIWPRGRZIWYOK-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.76
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100000) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100000
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(C(=O)NCc2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)c1
InChIInChI=1S/C19H16N4O4S/c1-11-3-2-4-12(7-11)17(24)20-9-16-22-23-19(28-16)18(25)21-13-5-6-14-15(8-13)27-10-26-14/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyBFIWPRGRZIWYOK-UHFFFAOYSA-N
XLogP2.76
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099797
N-(1,3-benzodioxol-5-yl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099994
N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100203
N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100214
N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100204
N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53042704
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055244
N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100372
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(3-methylphenyl)pyridine-3,5-dicarboxamide
CID 109105833
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890900

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 53100000) is N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1cccc(C(=O)NCc2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BFIWPRGRZIWYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-11-3-2-4-12(7-11)17(24)20-9-16-22-23-19(28-16)18(25)21-13-5-6-14-15(8-13)27-10-26-14/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).