1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one

C12H16N4O3S — CID 106412810

IUPAC1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCc2noc(C)n2)c(OC)c1N
InChIInChI=1S/C12H16N4O3S/c1-4-7(17)11-9(13)10(18-3)12(20-11)14-5-8-15-6(2)19-16-8/h14H,4-5,13H2,1-3H3
InChIKeyZYKQOPYNUCCBFH-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.24
Rot. Bonds6

About 1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one

1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one (PubChem CID 106412810) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one
PubChem CID106412810
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCc2noc(C)n2)c(OC)c1N
InChIInChI=1S/C12H16N4O3S/c1-4-7(17)11-9(13)10(18-3)12(20-11)14-5-8-15-6(2)19-16-8/h14H,4-5,13H2,1-3H3
InChIKeyZYKQOPYNUCCBFH-UHFFFAOYSA-N
XLogP2.24
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate
CID 106412840
1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]ethanone
CID 106412803
3-amino-4-methoxy-N-methyl-5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]thiophene-2-carboxamide
CID 106424949
3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carbonitrile
CID 114185637
methyl 3-amino-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate
CID 106412817
1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]propan-1-one
CID 114102757
1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one
CID 103507063
1-[3-amino-4-methoxy-5-[(2-methylcyclopropyl)amino]thiophen-2-yl]propan-1-one
CID 103526142
ethyl 5-acetyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106411446
methyl 3-amino-5-[2-(dimethylamino)propylamino]-4-methoxythiophene-2-carboxylate
CID 103506972
4-amino-N-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)-5-propanoylthiophene-3-carboxamide
CID 106412904
2-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-thiazole-2,5-diamine
CID 106393181

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one (CID 106412810) is 1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one is CCC(=O)c1sc(NCc2noc(C)n2)c(OC)c1N.
What is the InChIKey of 1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one?
The InChIKey is ZYKQOPYNUCCBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-4-7(17)11-9(13)10(18-3)12(20-11)14-5-8-15-6(2)19-16-8/h14H,4-5,13H2,1-3H3.
What are the key properties of 1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one?
1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one has a molecular weight of 296.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 106412810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).