1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one

C12H18N2OS — CID 107010913

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1csc(CN)n1
InChIInChI=1S/C12H18N2OS/c1-2-3-4-5-6-7-11(15)10-9-16-12(8-13)14-10/h2,9H,1,3-8,13H2
InChIKeyYEZIKUNXQISYLJ-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.92
Rot. Bonds8

About 1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one

1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one (PubChem CID 107010913) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one
PubChem CID107010913
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1csc(CN)n1
InChIInChI=1S/C12H18N2OS/c1-2-3-4-5-6-7-11(15)10-9-16-12(8-13)14-10/h2,9H,1,3-8,13H2
InChIKeyYEZIKUNXQISYLJ-UHFFFAOYSA-N
XLogP2.92
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one
CID 116585165
2-(aminomethyl)-N-pent-4-en-2-yl-1,3-thiazole-4-carboxamide
CID 115740323
CID 10950068
CID 10950068
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-ethenylpiperidin-1-yl)methanone
CID 119783247
1-(5-iodothiophen-3-yl)oct-7-en-1-one
CID 107011173
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one
CID 116585114
prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate
CID 177386754
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533295
[2-(aminomethyl)-1,3-thiazol-4-yl]-(1,3-thiazol-4-yl)methanone
CID 131110938
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone
CID 116585220
octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66379955
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one
CID 116585789

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one (CID 107010913) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one is C=CCCCCCC(=O)c1csc(CN)n1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one?
The InChIKey is YEZIKUNXQISYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-3-4-5-6-7-11(15)10-9-16-12(8-13)14-10/h2,9H,1,3-8,13H2.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one has a molecular weight of 238.36 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one is sourced from PubChem (CID 107010913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).