2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid

C12H20N2O2S — CID 65289723

IUPAC2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid
SMILESCc1csc(NC(C)CCCC(C)C(=O)O)n1
InChIInChI=1S/C12H20N2O2S/c1-8(11(15)16)5-4-6-9(2)13-12-14-10(3)7-17-12/h7-9H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyBSFWXBBTSPFXOI-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.14
Rot. Bonds7

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

2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid (PubChem CID 65289723) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid
PubChem CID65289723
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid
SMILESCc1csc(NC(C)CCCC(C)C(=O)O)n1
InChIInChI=1S/C12H20N2O2S/c1-8(11(15)16)5-4-6-9(2)13-12-14-10(3)7-17-12/h7-9H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyBSFWXBBTSPFXOI-UHFFFAOYSA-N
XLogP3.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid?
The IUPAC name of 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid (CID 65289723) is 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid.
What is the SMILES notation for 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid?
The canonical SMILES for 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid is Cc1csc(NC(C)CCCC(C)C(=O)O)n1.
What is the InChIKey of 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid?
The InChIKey is BSFWXBBTSPFXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8(11(15)16)5-4-6-9(2)13-12-14-10(3)7-17-12/h7-9H,4-6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid?
2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid has a molecular weight of 256.37 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]heptanoic acid is sourced from PubChem (CID 65289723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).