N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide

C20H16N4O3S — CID 17296231

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide
SMILESCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)c2ccccc2)C3=O)s1
InChIInChI=1S/C20H16N4O3S/c1-11(13-6-4-3-5-7-13)24-18(26)15-9-8-14(10-16(15)19(24)27)17(25)21-20-23-22-12(2)28-20/h3-11H,1-2H3,(H,21,23,25)
InChIKeyOPQJZWSBUJHRNR-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.46
Rot. Bonds4

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide (PubChem CID 17296231) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide
PubChem CID17296231
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide
SMILESCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)c2ccccc2)C3=O)s1
InChIInChI=1S/C20H16N4O3S/c1-11(13-6-4-3-5-7-13)24-18(26)15-9-8-14(10-16(15)19(24)27)17(25)21-20-23-22-12(2)28-20/h3-11H,1-2H3,(H,21,23,25)
InChIKeyOPQJZWSBUJHRNR-UHFFFAOYSA-N
XLogP3.46
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.46
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-methyl-1,2-oxazol-3-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide
CID 2995585
1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
CID 887935
2-cyclopentyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 39033368
1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide
CID 108766321
2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 39038043
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylphenyl)benzamide
CID 91399310
4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate
CID 6959433
1,3-dioxo-2-[(1S)-1-phenylethyl]-N-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 7392853
(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 94017800
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 848587
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate
CID 124578877

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide (CID 17296231) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide is Cc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)c2ccccc2)C3=O)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide?
The InChIKey is OPQJZWSBUJHRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-11(13-6-4-3-5-7-13)24-18(26)15-9-8-14(10-16(15)19(24)27)17(25)21-20-23-22-12(2)28-20/h3-11H,1-2H3,(H,21,23,25).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 3.46, 4 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-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide is sourced from PubChem (CID 17296231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).