3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C20H16N4O3S2 — CID 19228467

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)s1
InChIInChI=1S/C20H16N4O3S2/c1-2-10-28-20-23-22-19(29-20)21-16(25)12-6-5-7-13(11-12)24-17(26)14-8-3-4-9-15(14)18(24)27/h3-9,11H,2,10H2,1H3,(H,21,22,25)
InChIKeyCFVOHGQJKGCHNY-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.09
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 19228467) has the molecular formula C20H16N4O3S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID19228467
Molecular FormulaC20H16N4O3S2
Molecular Weight424.51 g/mol
Exact Mass424.07
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)s1
InChIInChI=1S/C20H16N4O3S2/c1-2-10-28-20-23-22-19(29-20)21-16(25)12-6-5-7-13(11-12)24-17(26)14-8-3-4-9-15(14)18(24)27/h3-9,11H,2,10H2,1H3,(H,21,22,25)
InChIKeyCFVOHGQJKGCHNY-UHFFFAOYSA-N
XLogP4.09
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 19228448
3-(1,3-dioxoisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17297201
3-(1,3-dioxoisoindol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1192525
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100539032
3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide
CID 25046005
4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100543309
3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100615854
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 4854567
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286
3-bromo-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23857070
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 19228467) is 3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCCSc1nnc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)s1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is CFVOHGQJKGCHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S2/c1-2-10-28-20-23-22-19(29-20)21-16(25)12-6-5-7-13(11-12)24-17(26)14-8-3-4-9-15(14)18(24)27/h3-9,11H,2,10H2,1H3,(H,21,22,25).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 424.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 19228467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).