3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine

C25H34N4S — CID 71290616

IUPAC3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine
SMILESCCN(C)CCc1cc(C)c(Nc2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C
InChIInChI=1S/C25H34N4S/c1-8-29(7)14-13-20-15-18(3)22(16-17(20)2)26-24-27-23(28-30-24)19-9-11-21(12-10-19)25(4,5)6/h9-12,15-16H,8,13-14H2,1-7H3,(H,26,27,28)
InChIKeyGUGGVHVGWKBSCD-UHFFFAOYSA-N
MW422.64 g/mol
LogP6.36
Rot. Bonds7

About 3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine

3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine (PubChem CID 71290616) has the molecular formula C25H34N4S and a molecular weight of 422.64 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine
PubChem CID71290616
Molecular FormulaC25H34N4S
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Name3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine
SMILESCCN(C)CCc1cc(C)c(Nc2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C
InChIInChI=1S/C25H34N4S/c1-8-29(7)14-13-20-15-18(3)22(16-17(20)2)26-24-27-23(28-30-24)19-9-11-21(12-10-19)25(4,5)6/h9-12,15-16H,8,13-14H2,1-7H3,(H,26,27,28)
InChIKeyGUGGVHVGWKBSCD-UHFFFAOYSA-N
XLogP6.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine (CID 71290616) is 3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine is CCN(C)CCc1cc(C)c(Nc2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is GUGGVHVGWKBSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4S/c1-8-29(7)14-13-20-15-18(3)22(16-17(20)2)26-24-27-23(28-30-24)19-9-11-21(12-10-19)25(4,5)6/h9-12,15-16H,8,13-14H2,1-7H3,(H,26,27,28).
What are the key properties of 3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine?
3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 422.64 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 71290616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).