3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one

C13H14N2OS2 — CID 63310749

IUPAC3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(Cc2ccc(C#CCN)s2)c1C
InChIInChI=1S/C13H14N2OS2/c1-9-10(2)17-13(16)15(9)8-12-6-5-11(18-12)4-3-7-14/h5-6H,7-8,14H2,1-2H3
InChIKeyDBEACKFFTWKWKX-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.95
Rot. Bonds2

About 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one

3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 63310749) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID63310749
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(Cc2ccc(C#CCN)s2)c1C
InChIInChI=1S/C13H14N2OS2/c1-9-10(2)17-13(16)15(9)8-12-6-5-11(18-12)4-3-7-14/h5-6H,7-8,14H2,1-2H3
InChIKeyDBEACKFFTWKWKX-UHFFFAOYSA-N
XLogP1.95
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one with MolForge

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Related Compounds

3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310780
1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one
CID 62962135
1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione
CID 62928401
3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 62777446
2-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-methoxypyridazin-3-one
CID 105062000
1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-tert-butylpyrrolidin-2-one
CID 104512509
3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 65283041
3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 116816689
3-[5-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63973525
3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 104691406
2-(3-aminoprop-1-ynyl)-5-[(sulfamoylamino)methyl]thiophene
CID 114959544
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]furan-2-carbohydrazide
CID 55213097

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one (CID 63310749) is 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one is Cc1sc(=O)n(Cc2ccc(C#CCN)s2)c1C.
What is the InChIKey of 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is DBEACKFFTWKWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-9-10(2)17-13(16)15(9)8-12-6-5-11(18-12)4-3-7-14/h5-6H,7-8,14H2,1-2H3.
What are the key properties of 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one has a molecular weight of 278.40 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 63310749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).