6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid

C11H16N2O3S — CID 61282180

IUPAC6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid
SMILESCc1ncc(CNC(=O)CCCCC(=O)O)s1
InChIInChI=1S/C11H16N2O3S/c1-8-12-6-9(17-8)7-13-10(14)4-2-3-5-11(15)16/h6H,2-5,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyQXBNQZOKPJSLKQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.71
Rot. Bonds7

About 6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid

6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid (PubChem CID 61282180) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid
PubChem CID61282180
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid
SMILESCc1ncc(CNC(=O)CCCCC(=O)O)s1
InChIInChI=1S/C11H16N2O3S/c1-8-12-6-9(17-8)7-13-10(14)4-2-3-5-11(15)16/h6H,2-5,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyQXBNQZOKPJSLKQ-UHFFFAOYSA-N
XLogP1.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid (CID 61282180) is 6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid is Cc1ncc(CNC(=O)CCCCC(=O)O)s1.
What is the InChIKey of 6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid?
The InChIKey is QXBNQZOKPJSLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8-12-6-9(17-8)7-13-10(14)4-2-3-5-11(15)16/h6H,2-5,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid?
6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 61282180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).