(4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate

C14H16N2O2S — CID 174526765

IUPAC(4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1nc(-c2cccnc2)cs1
InChIInChI=1S/C14H16N2O2S/c1-4-14(2,3)12(17)18-13-16-11(9-19-13)10-6-5-7-15-8-10/h5-9H,4H2,1-3H3
InChIKeyHHUKJMZAERGQNL-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.55
Rot. Bonds4

About (4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate

(4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate (PubChem CID 174526765) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate
PubChem CID174526765
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1nc(-c2cccnc2)cs1
InChIInChI=1S/C14H16N2O2S/c1-4-14(2,3)12(17)18-13-16-11(9-19-13)10-6-5-7-15-8-10/h5-9H,4H2,1-3H3
InChIKeyHHUKJMZAERGQNL-UHFFFAOYSA-N
XLogP3.55
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate (CID 174526765) is (4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1nc(-c2cccnc2)cs1.
What is the InChIKey of (4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate?
The InChIKey is HHUKJMZAERGQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-4-14(2,3)12(17)18-13-16-11(9-19-13)10-6-5-7-15-8-10/h5-9H,4H2,1-3H3.
What are the key properties of (4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate?
(4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate has a molecular weight of 276.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-3-yl-1,3-thiazol-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 174526765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).