N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide

C23H24N4O3S — CID 108744312

IUPACN-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
SMILESO=C1c2ccccc2C(=O)N1CCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C23H24N4O3S/c28-19-16-3-1-2-4-17(16)20(29)27(19)6-5-18-25-26-22(31-18)24-21(30)23-10-13-7-14(11-23)9-15(8-13)12-23/h1-4,13-15H,5-12H2,(H,24,26,30)
InChIKeyZZVJQNOZDHUAFJ-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.53
Rot. Bonds5

About N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide

N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide (PubChem CID 108744312) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
PubChem CID108744312
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
SMILESO=C1c2ccccc2C(=O)N1CCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C23H24N4O3S/c28-19-16-3-1-2-4-17(16)20(29)27(19)6-5-18-25-26-22(31-18)24-21(30)23-10-13-7-14(11-23)9-15(8-13)12-23/h1-4,13-15H,5-12H2,(H,24,26,30)
InChIKeyZZVJQNOZDHUAFJ-UHFFFAOYSA-N
XLogP3.53
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.53
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-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 108744279
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 75465114
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide
CID 108766595
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 82176478
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide
CID 108744401
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-5-phenylpentanamide
CID 108744356
2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520075
(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide
CID 7729200
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 108744348
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 19259082
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 108799856
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 108744292

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide (CID 108744312) is N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide is O=C1c2ccccc2C(=O)N1CCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The InChIKey is ZZVJQNOZDHUAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c28-19-16-3-1-2-4-17(16)20(29)27(19)6-5-18-25-26-22(31-18)24-21(30)23-10-13-7-14(11-23)9-15(8-13)12-23/h1-4,13-15H,5-12H2,(H,24,26,30).
What are the key properties of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 108744312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).