2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid

C27H36N4O2S — CID 71290779

IUPAC2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid
SMILESCCN(C)CCc1cc(C)c(N(CC(=O)O)c2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C
InChIInChI=1S/C27H36N4O2S/c1-8-30(7)14-13-21-15-19(3)23(16-18(21)2)31(17-24(32)33)26-28-25(29-34-26)20-9-11-22(12-10-20)27(4,5)6/h9-12,15-16H,8,13-14,17H2,1-7H3,(H,32,33)
InChIKeyVWPODZLCVMJUCJ-UHFFFAOYSA-N
MW480.68 g/mol
LogP5.84
Rot. Bonds9

About 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid

2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid (PubChem CID 71290779) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid
PubChem CID71290779
Molecular FormulaC27H36N4O2S
Molecular Weight480.68 g/mol
Exact Mass480.26
IUPAC Name2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid
SMILESCCN(C)CCc1cc(C)c(N(CC(=O)O)c2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C
InChIInChI=1S/C27H36N4O2S/c1-8-30(7)14-13-21-15-19(3)23(16-18(21)2)31(17-24(32)33)26-28-25(29-34-26)20-9-11-22(12-10-20)27(4,5)6/h9-12,15-16H,8,13-14,17H2,1-7H3,(H,32,33)
InChIKeyVWPODZLCVMJUCJ-UHFFFAOYSA-N
XLogP5.84
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.68
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid?
The IUPAC name of 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid (CID 71290779) is 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid.
What is the SMILES notation for 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid?
The canonical SMILES for 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid is CCN(C)CCc1cc(C)c(N(CC(=O)O)c2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C.
What is the InChIKey of 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid?
The InChIKey is VWPODZLCVMJUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2S/c1-8-30(7)14-13-21-15-19(3)23(16-18(21)2)31(17-24(32)33)26-28-25(29-34-26)20-9-11-22(12-10-20)27(4,5)6/h9-12,15-16H,8,13-14,17H2,1-7H3,(H,32,33).
What are the key properties of 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid?
2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid has a molecular weight of 480.68 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetic acid is sourced from PubChem (CID 71290779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).