methyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate

C21H23N3O3S — CID 45218000

IUPACmethyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCCCC3c3nccs3)c(C)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-17(13-24-11-4-3-5-18(24)20-22-10-12-28-20)23-19(27-14)15-6-8-16(9-7-15)21(25)26-2/h6-10,12,18H,3-5,11,13H2,1-2H3
InChIKeyCBMJKAJTBFEQHO-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.62
Rot. Bonds5

About methyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate

methyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate (PubChem CID 45218000) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate
PubChem CID45218000
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Namemethyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCCCC3c3nccs3)c(C)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-17(13-24-11-4-3-5-18(24)20-22-10-12-28-20)23-19(27-14)15-6-8-16(9-7-15)21(25)26-2/h6-10,12,18H,3-5,11,13H2,1-2H3
InChIKeyCBMJKAJTBFEQHO-UHFFFAOYSA-N
XLogP4.62
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate (CID 45218000) is methyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CN3CCCCC3c3nccs3)c(C)o2)cc1.
What is the InChIKey of methyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate?
The InChIKey is CBMJKAJTBFEQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-17(13-24-11-4-3-5-18(24)20-22-10-12-28-20)23-19(27-14)15-6-8-16(9-7-15)21(25)26-2/h6-10,12,18H,3-5,11,13H2,1-2H3.
What are the key properties of methyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate?
methyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate has a molecular weight of 397.50 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methyl-4-[[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 45218000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).