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

C21H25N3O3S — CID 97349859

IUPACmethyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate
SMILESCCc1nc(C)c([C@H](C)N(C)Cc2coc(-c3ccc(C(=O)OC)cc3)n2)s1
InChIInChI=1S/C21H25N3O3S/c1-6-18-22-13(2)19(28-18)14(3)24(4)11-17-12-27-20(23-17)15-7-9-16(10-8-15)21(25)26-5/h7-10,12,14H,6,11H2,1-5H3/t14-/m0/s1
InChIKeyRFLUEKIJEQCZBR-AWEZNQCLSA-N
MW399.52 g/mol
LogP4.65
Rot. Bonds7

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

methyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate (PubChem CID 97349859) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is methyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate
PubChem CID97349859
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Namemethyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate
SMILESCCc1nc(C)c([C@H](C)N(C)Cc2coc(-c3ccc(C(=O)OC)cc3)n2)s1
InChIInChI=1S/C21H25N3O3S/c1-6-18-22-13(2)19(28-18)14(3)24(4)11-17-12-27-20(23-17)15-7-9-16(10-8-15)21(25)26-5/h7-10,12,14H,6,11H2,1-5H3/t14-/m0/s1
InChIKeyRFLUEKIJEQCZBR-AWEZNQCLSA-N
XLogP4.65
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate (CID 97349859) is methyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate is CCc1nc(C)c([C@H](C)N(C)Cc2coc(-c3ccc(C(=O)OC)cc3)n2)s1.
What is the InChIKey of methyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate?
The InChIKey is RFLUEKIJEQCZBR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-6-18-22-13(2)19(28-18)14(3)24(4)11-17-12-27-20(23-17)15-7-9-16(10-8-15)21(25)26-5/h7-10,12,14H,6,11H2,1-5H3/t14-/m0/s1.
What are the key properties of methyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate?
methyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate has a molecular weight of 399.52 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-methylamino]methyl]-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 97349859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).