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

C9H14N2OS — CID 82398150

IUPAC3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one
SMILESCCC(N)C(=O)Cc1csc(C)n1
InChIInChI=1S/C9H14N2OS/c1-3-8(10)9(12)4-7-5-13-6(2)11-7/h5,8H,3-4,10H2,1-2H3
InChIKeyISQNATBABALBOE-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.30
Rot. Bonds4

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

3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one (PubChem CID 82398150) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one
PubChem CID82398150
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one
SMILESCCC(N)C(=O)Cc1csc(C)n1
InChIInChI=1S/C9H14N2OS/c1-3-8(10)9(12)4-7-5-13-6(2)11-7/h5,8H,3-4,10H2,1-2H3
InChIKeyISQNATBABALBOE-UHFFFAOYSA-N
XLogP1.30
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one?
The IUPAC name of 3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one (CID 82398150) is 3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one.
What is the SMILES notation for 3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one?
The canonical SMILES for 3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one is CCC(N)C(=O)Cc1csc(C)n1.
What is the InChIKey of 3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one?
The InChIKey is ISQNATBABALBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-8(10)9(12)4-7-5-13-6(2)11-7/h5,8H,3-4,10H2,1-2H3.
What are the key properties of 3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one?
3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one has a molecular weight of 198.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one is sourced from PubChem (CID 82398150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).