tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate

C19H19N3O3S — CID 110492783

IUPACtert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1
InChIInChI=1S/C19H19N3O3S/c1-19(2,3)25-18(23)24-14-8-6-7-13(11-14)21-17-22-16(12-26-17)15-9-4-5-10-20-15/h4-12H,1-3H3,(H,21,22)
InChIKeyAKEHWWYNPDYOKR-UHFFFAOYSA-N
MW369.45 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate

tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate (PubChem CID 110492783) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate
PubChem CID110492783
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Nametert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1
InChIInChI=1S/C19H19N3O3S/c1-19(2,3)25-18(23)24-14-8-6-7-13(11-14)21-17-22-16(12-26-17)15-9-4-5-10-20-15/h4-12H,1-3H3,(H,21,22)
InChIKeyAKEHWWYNPDYOKR-UHFFFAOYSA-N
XLogP5.26
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] N-phenylcarbamate
CID 110492702
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate
CID 110492662
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate
CID 110492688
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 110492802
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate
CID 110492765
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate
CID 110492771
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 110492773
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate
CID 110492775
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 1,3-benzodioxole-5-carboxylate
CID 110492710
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 110492761
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate
CID 110504056
4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
CID 704429

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate?
The IUPAC name of tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate (CID 110492783) is tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate.
What is the SMILES notation for tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate?
The canonical SMILES for tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate is CC(C)(C)OC(=O)Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1.
What is the InChIKey of tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate?
The InChIKey is AKEHWWYNPDYOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-19(2,3)25-18(23)24-14-8-6-7-13(11-14)21-17-22-16(12-26-17)15-9-4-5-10-20-15/h4-12H,1-3H3,(H,21,22).
What are the key properties of tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate?
tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate has a molecular weight of 369.45 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate is sourced from PubChem (CID 110492783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).