ethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate

C14H17N3O2S — CID 53397241

IUPACethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1csc(-c2ccncc2)n1
InChIInChI=1S/C14H17N3O2S/c1-2-19-13(18)5-8-16-9-12-10-20-14(17-12)11-3-6-15-7-4-11/h3-4,6-7,10,16H,2,5,8-9H2,1H3
InChIKeyCVJACFGFZMXWRU-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.25
Rot. Bonds7

About ethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate

ethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate (PubChem CID 53397241) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is ethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate
PubChem CID53397241
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Nameethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1csc(-c2ccncc2)n1
InChIInChI=1S/C14H17N3O2S/c1-2-19-13(18)5-8-16-9-12-10-20-14(17-12)11-3-6-15-7-4-11/h3-4,6-7,10,16H,2,5,8-9H2,1H3
InChIKeyCVJACFGFZMXWRU-UHFFFAOYSA-N
XLogP2.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate
CID 37258678
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 60641301
2,2-dimethyl-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 108749201
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate
CID 7197599
2-(3,4-dimethylphenoxy)-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108771132
ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate
CID 102877449
N-butyl-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propanamide
CID 110329967
ethyl 2-[(2-methyl-1,3-thiazol-4-yl)methylamino]acetate
CID 60812256
ethyl 2-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]acetate
CID 78913066
ethyl 3-[(2-methoxy-4-pyridinyl)methylamino]propanoate
CID 62990254
ethyl 2-[2-(4-methylsulfanylphenyl)-1,3-thiazol-4-yl]acetate
CID 80573514
4-(4-methoxyphenyl)-4-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 108749253

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate?
The IUPAC name of ethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate (CID 53397241) is ethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate?
The canonical SMILES for ethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate is CCOC(=O)CCNCc1csc(-c2ccncc2)n1.
What is the InChIKey of ethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate?
The InChIKey is CVJACFGFZMXWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-19-13(18)5-8-16-9-12-10-20-14(17-12)11-3-6-15-7-4-11/h3-4,6-7,10,16H,2,5,8-9H2,1H3.
What are the key properties of ethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate?
ethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate has a molecular weight of 291.38 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 53397241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).