6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid

C13H22N2O2S — CID 65289576

IUPAC6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid
SMILESCCc1csc(NC(C)CCCC(C)C(=O)O)n1
InChIInChI=1S/C13H22N2O2S/c1-4-11-8-18-13(15-11)14-10(3)7-5-6-9(2)12(16)17/h8-10H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyINEQOSKZMQAWET-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.40
Rot. Bonds8

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

6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid (PubChem CID 65289576) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid
PubChem CID65289576
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid
SMILESCCc1csc(NC(C)CCCC(C)C(=O)O)n1
InChIInChI=1S/C13H22N2O2S/c1-4-11-8-18-13(15-11)14-10(3)7-5-6-9(2)12(16)17/h8-10H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyINEQOSKZMQAWET-UHFFFAOYSA-N
XLogP3.40
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid?
The IUPAC name of 6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid (CID 65289576) is 6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid?
The canonical SMILES for 6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid is CCc1csc(NC(C)CCCC(C)C(=O)O)n1.
What is the InChIKey of 6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid?
The InChIKey is INEQOSKZMQAWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-11-8-18-13(15-11)14-10(3)7-5-6-9(2)12(16)17/h8-10H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid?
6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid has a molecular weight of 270.40 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid is sourced from PubChem (CID 65289576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).