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

C14H22N2O2S — CID 107040507

IUPACmethyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NC2CCCC2(C)C)n1
InChIInChI=1S/C14H22N2O2S/c1-14(2)8-4-5-11(14)16-13-15-10(9-19-13)6-7-12(17)18-3/h9,11H,4-8H2,1-3H3,(H,15,16)
InChIKeyMLAXMEPNMWGEFA-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.24
Rot. Bonds5

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

methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate (PubChem CID 107040507) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate
PubChem CID107040507
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Namemethyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NC2CCCC2(C)C)n1
InChIInChI=1S/C14H22N2O2S/c1-14(2)8-4-5-11(14)16-13-15-10(9-19-13)6-7-12(17)18-3/h9,11H,4-8H2,1-3H3,(H,15,16)
InChIKeyMLAXMEPNMWGEFA-UHFFFAOYSA-N
XLogP3.24
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
ethyl 2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetate
CID 80576489
2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 80576470
methyl 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107039923
methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040393
ethyl 2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazole-4-carboxylate
CID 80569564
methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040484
methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040630
methyl 3-[2-[(2,3-dimethyloxolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 114096870
ethyl 3-[2-(cyclooctylamino)-1,3-thiazol-4-yl]propanoate
CID 103485947
methyl 3-[2-(oxan-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040089
methyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039928

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate (CID 107040507) is methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(NC2CCCC2(C)C)n1.
What is the InChIKey of methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is MLAXMEPNMWGEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(2)8-4-5-11(14)16-13-15-10(9-19-13)6-7-12(17)18-3/h9,11H,4-8H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 282.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).