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

C20H23N3O3S — CID 45200418

IUPACmethyl 4-[5-methyl-4-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN(C)C(C)c3nc(C)cs3)c(C)o2)cc1
InChIInChI=1S/C20H23N3O3S/c1-12-11-27-19(21-12)13(2)23(4)10-17-14(3)26-18(22-17)15-6-8-16(9-7-15)20(24)25-5/h6-9,11,13H,10H2,1-5H3
InChIKeyPKSPRSFWEWAHKR-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.39
Rot. Bonds6

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

methyl 4-[5-methyl-4-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate (PubChem CID 45200418) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl 4-[5-methyl-4-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-4-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate
PubChem CID45200418
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Namemethyl 4-[5-methyl-4-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN(C)C(C)c3nc(C)cs3)c(C)o2)cc1
InChIInChI=1S/C20H23N3O3S/c1-12-11-27-19(21-12)13(2)23(4)10-17-14(3)26-18(22-17)15-6-8-16(9-7-15)20(24)25-5/h6-9,11,13H,10H2,1-5H3
InChIKeyPKSPRSFWEWAHKR-UHFFFAOYSA-N
XLogP4.39
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.39
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-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-methyl-4-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate (CID 45200418) is methyl 4-[5-methyl-4-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-4-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-4-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CN(C)C(C)c3nc(C)cs3)c(C)o2)cc1.
What is the InChIKey of methyl 4-[5-methyl-4-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate?
The InChIKey is PKSPRSFWEWAHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-12-11-27-19(21-12)13(2)23(4)10-17-14(3)26-18(22-17)15-6-8-16(9-7-15)20(24)25-5/h6-9,11,13H,10H2,1-5H3.
What are the key properties of methyl 4-[5-methyl-4-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate?
methyl 4-[5-methyl-4-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate has a molecular weight of 385.49 g/mol, XLogP of 4.39, 6 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-[[methyl-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]methyl]-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 45200418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).