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

C11H19N3O4S2 — CID 106331960

IUPACmethyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCCCNS(C)(=O)=O)n1
InChIInChI=1S/C11H19N3O4S2/c1-18-10(15)5-4-9-8-19-11(14-9)12-6-3-7-13-20(2,16)17/h8,13H,3-7H2,1-2H3,(H,12,14)
InChIKeyJZPNZLXWBWTVMX-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.60
Rot. Bonds9

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

methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate (PubChem CID 106331960) has the molecular formula C11H19N3O4S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate
PubChem CID106331960
Molecular FormulaC11H19N3O4S2
Molecular Weight321.42 g/mol
Exact Mass321.08
IUPAC Namemethyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCCCNS(C)(=O)=O)n1
InChIInChI=1S/C11H19N3O4S2/c1-18-10(15)5-4-9-8-19-11(14-9)12-6-3-7-13-20(2,16)17/h8,13H,3-7H2,1-2H3,(H,12,14)
InChIKeyJZPNZLXWBWTVMX-UHFFFAOYSA-N
XLogP0.60
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106331954
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847
methyl 3-[2-(3-pyrazol-1-ylpropylamino)-1,3-thiazol-4-yl]propanoate
CID 107040608
methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 107040580
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-(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 3-[2-[[2-oxo-2-(propylamino)ethyl]amino]-1,3-thiazol-4-yl]propanoate
CID 107040045
methyl 2-[2-(methanesulfonamido)ethylamino]-1,3-thiazole-4-carboxylate
CID 115423580
methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
CID 107039874
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-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate (CID 106331960) is methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(NCCCNS(C)(=O)=O)n1.
What is the InChIKey of methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is JZPNZLXWBWTVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S2/c1-18-10(15)5-4-9-8-19-11(14-9)12-6-3-7-13-20(2,16)17/h8,13H,3-7H2,1-2H3,(H,12,14).
What are the key properties of methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 321.42 g/mol, XLogP of 0.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 106331960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).