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

C22H18N4O3S — CID 17171794

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C22H18N4O3S/c27-18(23-22-25-24-19(30-22)14-6-7-14)15-8-9-16-17(12-15)21(29)26(20(16)28)11-10-13-4-2-1-3-5-13/h1-5,8-9,12,14H,6-7,10-11H2,(H,23,25,27)
InChIKeyHPIDJTSXEWDOGI-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.51
Rot. Bonds6

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

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide (PubChem CID 17171794) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
PubChem CID17171794
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C22H18N4O3S/c27-18(23-22-25-24-19(30-22)14-6-7-14)15-8-9-16-17(12-15)21(29)26(20(16)28)11-10-13-4-2-1-3-5-13/h1-5,8-9,12,14H,6-7,10-11H2,(H,23,25,27)
InChIKeyHPIDJTSXEWDOGI-UHFFFAOYSA-N
XLogP3.51
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide (CID 17171794) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide is O=C(Nc1nnc(C2CC2)s1)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide?
The InChIKey is HPIDJTSXEWDOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c27-18(23-22-25-24-19(30-22)14-6-7-14)15-8-9-16-17(12-15)21(29)26(20(16)28)11-10-13-4-2-1-3-5-13/h1-5,8-9,12,14H,6-7,10-11H2,(H,23,25,27).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide is sourced from PubChem (CID 17171794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).