4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline

C20H27N3S — CID 132790129

IUPAC4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2NN=C(C34CC5CC(CC(C5)C3)C4)S2)cc1
InChIInChI=1S/C20H27N3S/c1-23(2)17-5-3-16(4-6-17)18-21-22-19(24-18)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15,18,21H,7-12H2,1-2H3
InChIKeyWMMZXPNHUSQVJE-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.62
Rot. Bonds3

About 4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline

4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline (PubChem CID 132790129) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is 4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline
PubChem CID132790129
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC Name4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2NN=C(C34CC5CC(CC(C5)C3)C4)S2)cc1
InChIInChI=1S/C20H27N3S/c1-23(2)17-5-3-16(4-6-17)18-21-22-19(24-18)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15,18,21H,7-12H2,1-2H3
InChIKeyWMMZXPNHUSQVJE-UHFFFAOYSA-N
XLogP4.62
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline (CID 132790129) is 4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2NN=C(C34CC5CC(CC(C5)C3)C4)S2)cc1.
What is the InChIKey of 4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline?
The InChIKey is WMMZXPNHUSQVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S/c1-23(2)17-5-3-16(4-6-17)18-21-22-19(24-18)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15,18,21H,7-12H2,1-2H3.
What are the key properties of 4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline?
4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline has a molecular weight of 341.52 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-adamantyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 132790129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).