tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate

C20H21N5O3S — CID 118278759

IUPACtert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate
SMILESCc1nsc(Nc2cnccn2)c1C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H21N5O3S/c1-12-16(18(29-25-12)24-15-11-21-9-10-22-15)17(26)23-14-7-5-13(6-8-14)19(27)28-20(2,3)4/h5-11H,1-4H3,(H,22,24)(H,23,26)
InChIKeyVGTUMYYKPLAXKU-UHFFFAOYSA-N
MW411.49 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate

tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate (PubChem CID 118278759) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate
PubChem CID118278759
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Nametert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate
SMILESCc1nsc(Nc2cnccn2)c1C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H21N5O3S/c1-12-16(18(29-25-12)24-15-11-21-9-10-22-15)17(26)23-14-7-5-13(6-8-14)19(27)28-20(2,3)4/h5-11H,1-4H3,(H,22,24)(H,23,26)
InChIKeyVGTUMYYKPLAXKU-UHFFFAOYSA-N
XLogP4.19
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate (CID 118278759) is tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate is Cc1nsc(Nc2cnccn2)c1C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is VGTUMYYKPLAXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12-16(18(29-25-12)24-15-11-21-9-10-22-15)17(26)23-14-7-5-13(6-8-14)19(27)28-20(2,3)4/h5-11H,1-4H3,(H,22,24)(H,23,26).
What are the key properties of tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate?
tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 411.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 118278759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).