methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate

C15H17FN2O3S — CID 71968926

IUPACmethyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate
SMILESCOC(=O)CC1CSCCN1Cc1nc2ccc(F)cc2o1
InChIInChI=1S/C15H17FN2O3S/c1-20-15(19)7-11-9-22-5-4-18(11)8-14-17-12-3-2-10(16)6-13(12)21-14/h2-3,6,11H,4-5,7-9H2,1H3
InChIKeyMHXKYCGNGJOQDG-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.45
Rot. Bonds4

About methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate

methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate (PubChem CID 71968926) has the molecular formula C15H17FN2O3S and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate
PubChem CID71968926
Molecular FormulaC15H17FN2O3S
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC Namemethyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate
SMILESCOC(=O)CC1CSCCN1Cc1nc2ccc(F)cc2o1
InChIInChI=1S/C15H17FN2O3S/c1-20-15(19)7-11-9-22-5-4-18(11)8-14-17-12-3-2-10(16)6-13(12)21-14/h2-3,6,11H,4-5,7-9H2,1H3
InChIKeyMHXKYCGNGJOQDG-UHFFFAOYSA-N
XLogP2.45
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate?
The IUPAC name of methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate (CID 71968926) is methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate is COC(=O)CC1CSCCN1Cc1nc2ccc(F)cc2o1.
What is the InChIKey of methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate?
The InChIKey is MHXKYCGNGJOQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3S/c1-20-15(19)7-11-9-22-5-4-18(11)8-14-17-12-3-2-10(16)6-13(12)21-14/h2-3,6,11H,4-5,7-9H2,1H3.
What are the key properties of methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate?
methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate has a molecular weight of 324.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate is sourced from PubChem (CID 71968926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).