1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one

C13H18N4O2S2 — CID 106413043

IUPAC1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(NCCc2ncon2)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C13H18N4O2S2/c1-7(2)10(18)11-9(14)12(20-3)13(21-11)15-5-4-8-16-6-19-17-8/h6-7,15H,4-5,14H2,1-3H3
InChIKeyUJWRVNTZNMCVAR-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.93
Rot. Bonds7

About 1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one

1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one (PubChem CID 106413043) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one
PubChem CID106413043
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(NCCc2ncon2)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C13H18N4O2S2/c1-7(2)10(18)11-9(14)12(20-3)13(21-11)15-5-4-8-16-6-19-17-8/h6-7,15H,4-5,14H2,1-3H3
InChIKeyUJWRVNTZNMCVAR-UHFFFAOYSA-N
XLogP2.93
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-amino-4-methylsulfanyl-5-(pentylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103425378
1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103526322
1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103427005
1-[3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103507965
1-[3-amino-5-(3-ethoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103426380
methyl 3-amino-4-cyclopropyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophene-2-carboxylate
CID 106413091
3-amino-N,N-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophene-2-carboxamide
CID 106413075
1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103525936
3-amino-5-(3-methylbutylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103425578
ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate
CID 103506442
methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate
CID 103507038
3-amino-5-(2-methylpropylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103423765

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one (CID 106413043) is 1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one is CSc1c(NCCc2ncon2)sc(C(=O)C(C)C)c1N.
What is the InChIKey of 1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is UJWRVNTZNMCVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-7(2)10(18)11-9(14)12(20-3)13(21-11)15-5-4-8-16-6-19-17-8/h6-7,15H,4-5,14H2,1-3H3.
What are the key properties of 1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 326.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 106413043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).