methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate

C13H17N3O4S — CID 107040484

IUPACmethyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NC2CCC(=O)N(C)C2=O)n1
InChIInChI=1S/C13H17N3O4S/c1-16-10(17)5-4-9(12(16)19)15-13-14-8(7-21-13)3-6-11(18)20-2/h7,9H,3-6H2,1-2H3,(H,14,15)
InChIKeyGUTOIWZBILMTIA-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.81
Rot. Bonds5

About methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate

methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate (PubChem CID 107040484) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate
PubChem CID107040484
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Namemethyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NC2CCC(=O)N(C)C2=O)n1
InChIInChI=1S/C13H17N3O4S/c1-16-10(17)5-4-9(12(16)19)15-13-14-8(7-21-13)3-6-11(18)20-2/h7,9H,3-6H2,1-2H3,(H,14,15)
InChIKeyGUTOIWZBILMTIA-UHFFFAOYSA-N
XLogP0.81
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040507
methyl 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107039923
2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-1,3-thiazol-4-yl]acetic acid
CID 80576426
methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040393
methyl 2-[2-[(2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80576355
methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040630
methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039847
methyl 3-[2-(1-cyclopropylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107040405
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-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate
CID 106331944

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate (CID 107040484) is methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(NC2CCC(=O)N(C)C2=O)n1.
What is the InChIKey of methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is GUTOIWZBILMTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-16-10(17)5-4-9(12(16)19)15-13-14-8(7-21-13)3-6-11(18)20-2/h7,9H,3-6H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 311.36 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).