methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate

C16H20N2O2S — CID 107040420

IUPACmethyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N(C)CCc2ccccc2)n1
InChIInChI=1S/C16H20N2O2S/c1-18(11-10-13-6-4-3-5-7-13)16-17-14(12-21-16)8-9-15(19)20-2/h3-7,12H,8-11H2,1-2H3
InChIKeyLBZRUSXITFBERU-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.93
Rot. Bonds7

About methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate

methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate (PubChem CID 107040420) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate
PubChem CID107040420
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Namemethyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N(C)CCc2ccccc2)n1
InChIInChI=1S/C16H20N2O2S/c1-18(11-10-13-6-4-3-5-7-13)16-17-14(12-21-16)8-9-15(19)20-2/h3-7,12H,8-11H2,1-2H3
InChIKeyLBZRUSXITFBERU-UHFFFAOYSA-N
XLogP2.93
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-[methyl(propyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107039998
methyl 3-[2-[2-methoxyethyl(methyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040251
methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040512
methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652
methyl 3-[2-[methyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040003
methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
CID 107039874
methyl 2-[2-[methyl(2-thiophen-2-ylethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80576618
3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486086
3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487225
4-bromo-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine
CID 79399432
3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 103487230
ethyl 3-[2-[2-ethoxyethyl(methyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103488236

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate (CID 107040420) is methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(N(C)CCc2ccccc2)n1.
What is the InChIKey of methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is LBZRUSXITFBERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-18(11-10-13-6-4-3-5-7-13)16-17-14(12-21-16)8-9-15(19)20-2/h3-7,12H,8-11H2,1-2H3.
What are the key properties of methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 304.42 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).