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

C14H16N2O2S — CID 107039874

IUPACmethyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCc2ccccc2)n1
InChIInChI=1S/C14H16N2O2S/c1-18-13(17)8-7-12-10-19-14(16-12)15-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,16)
InChIKeyWREDTXAPFWUKED-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.86
Rot. Bonds6

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

methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate (PubChem CID 107039874) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
PubChem CID107039874
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCc2ccccc2)n1
InChIInChI=1S/C14H16N2O2S/c1-18-13(17)8-7-12-10-19-14(16-12)15-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,16)
InChIKeyWREDTXAPFWUKED-UHFFFAOYSA-N
XLogP2.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-[(6-methyl-3-pyridinyl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 107040356
ethyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
CID 1132760
ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103487308
methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040453
methyl 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040655
methyl 2-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]acetate
CID 80574916
methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040420
methyl 3-[2-[(3-phenylmethoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanoate
CID 59225684
4-(aminomethyl)-N-benzyl-1,3-thiazol-2-amine
CID 84684942
methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 107040580
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847
methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate
CID 106331944

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate (CID 107039874) is methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(NCc2ccccc2)n1.
What is the InChIKey of methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is WREDTXAPFWUKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-18-13(17)8-7-12-10-19-14(16-12)15-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,16).
What are the key properties of methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 276.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107039874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).