methyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate

C22H23FN2O2S — CID 19785541

IUPACmethyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate
SMILESCNc1nc(C(C)c2ccc(-c3ccccc3)c(F)c2)c(CCC(=O)OC)s1
InChIInChI=1S/C22H23FN2O2S/c1-14(21-19(11-12-20(26)27-3)28-22(24-2)25-21)16-9-10-17(18(23)13-16)15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3,(H,24,25)
InChIKeyCXFOGSKOFUCWSR-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.25
Rot. Bonds7

About methyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate

methyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate (PubChem CID 19785541) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate
PubChem CID19785541
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Namemethyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate
SMILESCNc1nc(C(C)c2ccc(-c3ccccc3)c(F)c2)c(CCC(=O)OC)s1
InChIInChI=1S/C22H23FN2O2S/c1-14(21-19(11-12-20(26)27-3)28-22(24-2)25-21)16-9-10-17(18(23)13-16)15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3,(H,24,25)
InChIKeyCXFOGSKOFUCWSR-UHFFFAOYSA-N
XLogP5.25
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate (CID 19785541) is methyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate is CNc1nc(C(C)c2ccc(-c3ccccc3)c(F)c2)c(CCC(=O)OC)s1.
What is the InChIKey of methyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate?
The InChIKey is CXFOGSKOFUCWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-14(21-19(11-12-20(26)27-3)28-22(24-2)25-21)16-9-10-17(18(23)13-16)15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3,(H,24,25).
What are the key properties of methyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate?
methyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate has a molecular weight of 398.50 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 19785541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).