1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile

C15H24N4O2S — CID 95780706

IUPAC1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CN[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2C)cc(C#N)n1C
InChIInChI=1S/C15H24N4O2S/c1-11-10-19(22(4,20)21)6-5-15(11)17-9-13-7-14(8-16)18(3)12(13)2/h7,11,15,17H,5-6,9-10H2,1-4H3/t11-,15+/m0/s1
InChIKeyKWSQQCGQGZLTAW-XHDPSFHLSA-N
MW324.45 g/mol
LogP0.96
Rot. Bonds4

About 1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile (PubChem CID 95780706) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile
PubChem CID95780706
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CN[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2C)cc(C#N)n1C
InChIInChI=1S/C15H24N4O2S/c1-11-10-19(22(4,20)21)6-5-15(11)17-9-13-7-14(8-16)18(3)12(13)2/h7,11,15,17H,5-6,9-10H2,1-4H3/t11-,15+/m0/s1
InChIKeyKWSQQCGQGZLTAW-XHDPSFHLSA-N
XLogP0.96
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile (CID 95780706) is 1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile is Cc1c(CN[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2C)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile?
The InChIKey is KWSQQCGQGZLTAW-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-11-10-19(22(4,20)21)6-5-15(11)17-9-13-7-14(8-16)18(3)12(13)2/h7,11,15,17H,5-6,9-10H2,1-4H3/t11-,15+/m0/s1.
What are the key properties of 1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile has a molecular weight of 324.45 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 95780706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).