tert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate

C20H27FN2O2S — CID 91170701

IUPACtert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate
SMILESCCC(CC(=O)OC(C)(C)C)C(C)Cc1cnc(-c2cncc(F)c2)s1
InChIInChI=1S/C20H27FN2O2S/c1-6-14(9-18(24)25-20(3,4)5)13(2)7-17-12-23-19(26-17)15-8-16(21)11-22-10-15/h8,10-14H,6-7,9H2,1-5H3
InChIKeyJUGAERDRZJEMIX-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.28
Rot. Bonds7

About tert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate

tert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate (PubChem CID 91170701) has the molecular formula C20H27FN2O2S and a molecular weight of 378.51 g/mol. Its IUPAC name is tert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate
PubChem CID91170701
Molecular FormulaC20H27FN2O2S
Molecular Weight378.51 g/mol
Exact Mass378.18
IUPAC Nametert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate
SMILESCCC(CC(=O)OC(C)(C)C)C(C)Cc1cnc(-c2cncc(F)c2)s1
InChIInChI=1S/C20H27FN2O2S/c1-6-14(9-18(24)25-20(3,4)5)13(2)7-17-12-23-19(26-17)15-8-16(21)11-22-10-15/h8,10-14H,6-7,9H2,1-5H3
InChIKeyJUGAERDRZJEMIX-UHFFFAOYSA-N
XLogP5.28
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate?
The IUPAC name of tert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate (CID 91170701) is tert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate?
The canonical SMILES for tert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate is CCC(CC(=O)OC(C)(C)C)C(C)Cc1cnc(-c2cncc(F)c2)s1.
What is the InChIKey of tert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate?
The InChIKey is JUGAERDRZJEMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2S/c1-6-14(9-18(24)25-20(3,4)5)13(2)7-17-12-23-19(26-17)15-8-16(21)11-22-10-15/h8,10-14H,6-7,9H2,1-5H3.
What are the key properties of tert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate?
tert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate has a molecular weight of 378.51 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-5-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-4-methylpentanoate is sourced from PubChem (CID 91170701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).