3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile

C12H18N4O3S2 — CID 103506802

IUPAC3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile
SMILESCN1CCOC(CNc2sc(C#N)c(N)c2S(C)(=O)=O)C1
InChIInChI=1S/C12H18N4O3S2/c1-16-3-4-19-8(7-16)6-15-12-11(21(2,17)18)10(14)9(5-13)20-12/h8,15H,3-4,6-7,14H2,1-2H3
InChIKeyVWVUSPLGMUAILL-UHFFFAOYSA-N
MW330.44 g/mol
LogP0.35
Rot. Bonds4

About 3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile

3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile (PubChem CID 103506802) has the molecular formula C12H18N4O3S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile
PubChem CID103506802
Molecular FormulaC12H18N4O3S2
Molecular Weight330.44 g/mol
Exact Mass330.08
IUPAC Name3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile
SMILESCN1CCOC(CNc2sc(C#N)c(N)c2S(C)(=O)=O)C1
InChIInChI=1S/C12H18N4O3S2/c1-16-3-4-19-8(7-16)6-15-12-11(21(2,17)18)10(14)9(5-13)20-12/h8,15H,3-4,6-7,14H2,1-2H3
InChIKeyVWVUSPLGMUAILL-UHFFFAOYSA-N
XLogP0.35
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-5-(cyclopentylamino)-4-methylsulfonylthiophene-2-carbonitrile
CID 103423960
3-amino-2,6-dimethyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 79079568
2-[(4-methylmorpholin-2-yl)methylamino]-1,3-thiazole-5-sulfonamide
CID 133280999
2-[(4-methylmorpholin-2-yl)methylamino]benzonitrile
CID 78916182
N-[2-[(4-methylmorpholin-2-yl)methylamino]ethyl]methanesulfonamide
CID 78950380
6-cyano-N-[(4-methylmorpholin-2-yl)methyl]pyridine-3-sulfonamide
CID 115602812
N-[(4-methylmorpholin-2-yl)methyl]butane-1-sulfonamide
CID 110710241
5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 114625895
5-amino-2,3-difluoro-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 79080372
2-amino-4-chloro-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 79083271
3-amino-5-(1-methoxypropan-2-ylamino)-4-methylsulfonylthiophene-2-carbonitrile
CID 103425081
1-[3-amino-5-[(4-methylmorpholin-2-yl)methylamino]thiophen-2-yl]propan-1-one
CID 103506797

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile (CID 103506802) is 3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile is CN1CCOC(CNc2sc(C#N)c(N)c2S(C)(=O)=O)C1.
What is the InChIKey of 3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile?
The InChIKey is VWVUSPLGMUAILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S2/c1-16-3-4-19-8(7-16)6-15-12-11(21(2,17)18)10(14)9(5-13)20-12/h8,15H,3-4,6-7,14H2,1-2H3.
What are the key properties of 3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile?
3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile has a molecular weight of 330.44 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(4-methylmorpholin-2-yl)methylamino]-4-methylsulfonylthiophene-2-carbonitrile is sourced from PubChem (CID 103506802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).