1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one

C10H12N2OS — CID 116585557

IUPAC1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one
SMILESC#CCCC(=O)c1csc(CCN)n1
InChIInChI=1S/C10H12N2OS/c1-2-3-4-9(13)8-7-14-10(12-8)5-6-11/h1,7H,3-6,11H2
InChIKeyZAAFVCSVIXERFG-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.24
Rot. Bonds5

About 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one

1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one (PubChem CID 116585557) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one
PubChem CID116585557
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one
SMILESC#CCCC(=O)c1csc(CCN)n1
InChIInChI=1S/C10H12N2OS/c1-2-3-4-9(13)8-7-14-10(12-8)5-6-11/h1,7H,3-6,11H2
InChIKeyZAAFVCSVIXERFG-UHFFFAOYSA-N
XLogP1.24
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 116585377
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023866
2-(2-aminoethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 66375134
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2,6-dimethylphenyl)ethanone
CID 116585460
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-thiophen-3-ylethanone
CID 116585550
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(3,5-dimethylphenyl)ethanone
CID 116585354
N,2-bis(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 66389522
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone
CID 116585568
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone
CID 116585435
2-(2-aminoethyl)-N-tert-butyl-1,3-thiazole-4-carboxamide
CID 66374176
methyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]propanoate
CID 66390867
3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
CID 66373104

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one?
The IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one (CID 116585557) is 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one.
What is the SMILES notation for 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one?
The canonical SMILES for 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one is C#CCCC(=O)c1csc(CCN)n1.
What is the InChIKey of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one?
The InChIKey is ZAAFVCSVIXERFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-2-3-4-9(13)8-7-14-10(12-8)5-6-11/h1,7H,3-6,11H2.
What are the key properties of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one?
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one has a molecular weight of 208.29 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one is sourced from PubChem (CID 116585557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).