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

C12H19N3O4S2 — CID 103421762

IUPAC3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
SMILESCNC(=O)c1sc(N2CCCOCC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H19N3O4S2/c1-14-11(16)9-8(13)10(21(2,17)18)12(20-9)15-4-3-6-19-7-5-15/h3-7,13H2,1-2H3,(H,14,16)
InChIKeyWMPIYBVYWZKFCN-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.32
Rot. Bonds3

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

3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide (PubChem CID 103421762) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
PubChem CID103421762
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
SMILESCNC(=O)c1sc(N2CCCOCC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H19N3O4S2/c1-14-11(16)9-8(13)10(21(2,17)18)12(20-9)15-4-3-6-19-7-5-15/h3-7,13H2,1-2H3,(H,14,16)
InChIKeyWMPIYBVYWZKFCN-UHFFFAOYSA-N
XLogP0.32
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421780
3-amino-N-methyl-5-(3-methylpiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103419467
4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide
CID 103421788
1-[3-amino-5-(azocan-1-yl)-4-methylsulfonylthiophen-2-yl]ethanone
CID 103420656
3-amino-5-(3-methoxypyrrolidin-1-yl)-N-methyl-4-methylsulfonylthiophene-2-carboxamide
CID 103542458
methyl 3-amino-4-(methylcarbamoyl)-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419039
3-amino-N,N-dimethyl-4-methylsulfonyl-5-piperidin-1-ylthiophene-2-carboxamide
CID 103419875
1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one
CID 103419876
4-methylsulfonyl-5-(1,4-oxazepan-4-yl)-1,2-thiazol-3-amine
CID 103381681
3-amino-N-ethyl-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421810
3-amino-4-methoxy-N-methyl-5-pyrrolidin-1-ylthiophene-2-carboxamide
CID 103418885
methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421749

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide?
The IUPAC name of 3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide (CID 103421762) is 3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide is CNC(=O)c1sc(N2CCCOCC2)c(S(C)(=O)=O)c1N.
What is the InChIKey of 3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide?
The InChIKey is WMPIYBVYWZKFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-14-11(16)9-8(13)10(21(2,17)18)12(20-9)15-4-3-6-19-7-5-15/h3-7,13H2,1-2H3,(H,14,16).
What are the key properties of 3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide?
3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 103421762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).