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

C12H18N2O3S — CID 54875978

IUPAC6-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid
SMILESCc1ncc(CN(C)C(=O)CCCCC(=O)O)s1
InChIInChI=1S/C12H18N2O3S/c1-9-13-7-10(18-9)8-14(2)11(15)5-3-4-6-12(16)17/h7H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyHJDDRBFTCVPHIA-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.05
Rot. Bonds7

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

6-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid (PubChem CID 54875978) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 6-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid
PubChem CID54875978
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name6-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid
SMILESCc1ncc(CN(C)C(=O)CCCCC(=O)O)s1
InChIInChI=1S/C12H18N2O3S/c1-9-13-7-10(18-9)8-14(2)11(15)5-3-4-6-12(16)17/h7H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyHJDDRBFTCVPHIA-UHFFFAOYSA-N
XLogP2.05
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid (CID 54875978) is 6-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid is Cc1ncc(CN(C)C(=O)CCCCC(=O)O)s1.
What is the InChIKey of 6-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid?
The InChIKey is HJDDRBFTCVPHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-13-7-10(18-9)8-14(2)11(15)5-3-4-6-12(16)17/h7H,3-6,8H2,1-2H3,(H,16,17).
What are the key properties of 6-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid?
6-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 54875978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).