N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide

C19H14N4O3S — CID 51128488

IUPACN-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C19H14N4O3S/c24-16(20-10-12-6-2-1-3-7-12)17-22-21-15(27-17)11-23-18(25)13-8-4-5-9-14(13)19(23)26/h1-9H,10-11H2,(H,20,24)
InChIKeyKKUSEXWETKPHIW-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.26
Rot. Bonds5

About N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide

N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 51128488) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID51128488
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC NameN-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C19H14N4O3S/c24-16(20-10-12-6-2-1-3-7-12)17-22-21-15(27-17)11-23-18(25)13-8-4-5-9-14(13)19(23)26/h1-9H,10-11H2,(H,20,24)
InChIKeyKKUSEXWETKPHIW-UHFFFAOYSA-N
XLogP2.26
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 108756226
N-[(4-methylphenyl)methyl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944660
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944626
N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 52535728
5-[[benzyl(methyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944645
5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 52713887
2-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione
CID 80613793
2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3764789
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 108732890
N-[(4-fluorophenyl)methyl]-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 42891438
N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35430636
N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35436211

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 51128488) is N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccccc1)c1nnc(CN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KKUSEXWETKPHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c24-16(20-10-12-6-2-1-3-7-12)17-22-21-15(27-17)11-23-18(25)13-8-4-5-9-14(13)19(23)26/h1-9H,10-11H2,(H,20,24).
What are the key properties of N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 51128488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).