tert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate

C23H26N4O3S — CID 118006052

IUPACtert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate
SMILESCc1cc(NCC(=O)OC(C)(C)C)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1
InChIInChI=1S/C23H26N4O3S/c1-14-10-17(25-12-19(28)30-23(3,4)5)11-15(2)20(14)18-13-31-22(26-18)27-21(29)16-6-8-24-9-7-16/h6-11,13,25H,12H2,1-5H3,(H,26,27,29)
InChIKeySUNJRZNDOFSOJK-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.83
Rot. Bonds6

About tert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate

tert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate (PubChem CID 118006052) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate
PubChem CID118006052
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Nametert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate
SMILESCc1cc(NCC(=O)OC(C)(C)C)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1
InChIInChI=1S/C23H26N4O3S/c1-14-10-17(25-12-19(28)30-23(3,4)5)11-15(2)20(14)18-13-31-22(26-18)27-21(29)16-6-8-24-9-7-16/h6-11,13,25H,12H2,1-5H3,(H,26,27,29)
InChIKeySUNJRZNDOFSOJK-UHFFFAOYSA-N
XLogP4.83
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]phenyl]carbamate
CID 118013446
N-[4-(4-hydroxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 86690827
N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 88901625
N-[4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 58442428
N-[4-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 58442458
N-[4-[4-[4-(2-methoxyethylamino)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 140940726
N-[4-[4-(4-bromophenyl)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 152683928
N-[4-[2,6-dimethyl-4-(2-methylidene-5-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 129189982
4-acetamido-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide;molecular hydrogen
CID 144822338
N-[4-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 58442481
4-phenyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4220609
N-[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 88901622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate?
The IUPAC name of tert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate (CID 118006052) is tert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate.
What is the SMILES notation for tert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate?
The canonical SMILES for tert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate is Cc1cc(NCC(=O)OC(C)(C)C)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.
What is the InChIKey of tert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate?
The InChIKey is SUNJRZNDOFSOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-14-10-17(25-12-19(28)30-23(3,4)5)11-15(2)20(14)18-13-31-22(26-18)27-21(29)16-6-8-24-9-7-16/h6-11,13,25H,12H2,1-5H3,(H,26,27,29).
What are the key properties of tert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate?
tert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate has a molecular weight of 438.55 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]anilino]acetate is sourced from PubChem (CID 118006052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).