3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide

C12H16N4O2S — CID 103421780

IUPAC3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
SMILESCNC(=O)c1sc(N2CCCOCC2)c(C#N)c1N
InChIInChI=1S/C12H16N4O2S/c1-15-11(17)10-9(14)8(7-13)12(19-10)16-3-2-5-18-6-4-16/h2-6,14H2,1H3,(H,15,17)
InChIKeyQSGZTXJNDXZQIW-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.79
Rot. Bonds2

About 3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide

3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide (PubChem CID 103421780) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
PubChem CID103421780
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
SMILESCNC(=O)c1sc(N2CCCOCC2)c(C#N)c1N
InChIInChI=1S/C12H16N4O2S/c1-15-11(17)10-9(14)8(7-13)12(19-10)16-3-2-5-18-6-4-16/h2-6,14H2,1H3,(H,15,17)
InChIKeyQSGZTXJNDXZQIW-UHFFFAOYSA-N
XLogP0.79
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421749
ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421819
4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile
CID 103421751
3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421762
4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide
CID 103421788
methyl 3-amino-4-(methylcarbamoyl)-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419039
3-amino-N-ethyl-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421810
3-amino-4-cyano-N-methyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxamide
CID 103507262
3-amino-4-methoxy-N-methyl-5-pyrrolidin-1-ylthiophene-2-carboxamide
CID 103418885
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
3-amino-4-cyano-N-ethyl-5-(4-methylazepan-1-yl)thiophene-2-carboxamide
CID 103422052
methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate
CID 103524882

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide?
The IUPAC name of 3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide (CID 103421780) is 3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide is CNC(=O)c1sc(N2CCCOCC2)c(C#N)c1N.
What is the InChIKey of 3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide?
The InChIKey is QSGZTXJNDXZQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-15-11(17)10-9(14)8(7-13)12(19-10)16-3-2-5-18-6-4-16/h2-6,14H2,1H3,(H,15,17).
What are the key properties of 3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide?
3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide has a molecular weight of 280.35 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 103421780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).