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

C31H44N4O2S — CID 71290788

IUPACtert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate
SMILESCCN(C)CCc1cc(C)c(N(CC(=O)OC(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C
InChIInChI=1S/C31H44N4O2S/c1-11-34(10)17-16-24-18-22(3)26(19-21(24)2)35(20-27(36)37-31(7,8)9)29-32-28(33-38-29)23-12-14-25(15-13-23)30(4,5)6/h12-15,18-19H,11,16-17,20H2,1-10H3
InChIKeyYMFQPPAIZOCYHL-UHFFFAOYSA-N
MW536.79 g/mol
LogP7.09
Rot. Bonds9

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

tert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate (PubChem CID 71290788) has the molecular formula C31H44N4O2S and a molecular weight of 536.79 g/mol. Its IUPAC name is tert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate
PubChem CID71290788
Molecular FormulaC31H44N4O2S
Molecular Weight536.79 g/mol
Exact Mass536.32
IUPAC Nametert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate
SMILESCCN(C)CCc1cc(C)c(N(CC(=O)OC(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C
InChIInChI=1S/C31H44N4O2S/c1-11-34(10)17-16-24-18-22(3)26(19-21(24)2)35(20-27(36)37-31(7,8)9)29-32-28(33-38-29)23-12-14-25(15-13-23)30(4,5)6/h12-15,18-19H,11,16-17,20H2,1-10H3
InChIKeyYMFQPPAIZOCYHL-UHFFFAOYSA-N
XLogP7.09
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate?
The IUPAC name of tert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate (CID 71290788) is tert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate?
The canonical SMILES for tert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate is CCN(C)CCc1cc(C)c(N(CC(=O)OC(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C.
What is the InChIKey of tert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate?
The InChIKey is YMFQPPAIZOCYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O2S/c1-11-34(10)17-16-24-18-22(3)26(19-21(24)2)35(20-27(36)37-31(7,8)9)29-32-28(33-38-29)23-12-14-25(15-13-23)30(4,5)6/h12-15,18-19H,11,16-17,20H2,1-10H3.
What are the key properties of tert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate?
tert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate has a molecular weight of 536.79 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]-4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylanilino]acetate is sourced from PubChem (CID 71290788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).