1-(2-amino-1,3-thiazol-4-yl)hexan-1-one

C9H14N2OS — CID 102530242

IUPAC1-(2-amino-1,3-thiazol-4-yl)hexan-1-one
SMILESCCCCCC(=O)c1csc(N)n1
InChIInChI=1S/C9H14N2OS/c1-2-3-4-5-8(12)7-6-13-9(10)11-7/h6H,2-5H2,1H3,(H2,10,11)
InChIKeyOTNALKHDTDHFHL-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.49
Rot. Bonds5

About 1-(2-amino-1,3-thiazol-4-yl)hexan-1-one

1-(2-amino-1,3-thiazol-4-yl)hexan-1-one (PubChem CID 102530242) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-(2-amino-1,3-thiazol-4-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2-amino-1,3-thiazol-4-yl)hexan-1-one
PubChem CID102530242
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-(2-amino-1,3-thiazol-4-yl)hexan-1-one
SMILESCCCCCC(=O)c1csc(N)n1
InChIInChI=1S/C9H14N2OS/c1-2-3-4-5-8(12)7-6-13-9(10)11-7/h6H,2-5H2,1H3,(H2,10,11)
InChIKeyOTNALKHDTDHFHL-UHFFFAOYSA-N
XLogP2.49
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.49
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 1-(2-amino-1,3-thiazol-4-yl)hexan-1-one?
The IUPAC name of 1-(2-amino-1,3-thiazol-4-yl)hexan-1-one (CID 102530242) is 1-(2-amino-1,3-thiazol-4-yl)hexan-1-one.
What is the SMILES notation for 1-(2-amino-1,3-thiazol-4-yl)hexan-1-one?
The canonical SMILES for 1-(2-amino-1,3-thiazol-4-yl)hexan-1-one is CCCCCC(=O)c1csc(N)n1.
What is the InChIKey of 1-(2-amino-1,3-thiazol-4-yl)hexan-1-one?
The InChIKey is OTNALKHDTDHFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-3-4-5-8(12)7-6-13-9(10)11-7/h6H,2-5H2,1H3,(H2,10,11).
What are the key properties of 1-(2-amino-1,3-thiazol-4-yl)hexan-1-one?
1-(2-amino-1,3-thiazol-4-yl)hexan-1-one has a molecular weight of 198.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-thiazol-4-yl)hexan-1-one is sourced from PubChem (CID 102530242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).