2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile

C25H28N4O3S — CID 167812789

IUPAC2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile
SMILESCC(C)c1ccc(CNc2cccc(S(=O)(=O)N3CCCC[C@H]3c3ccon3)c2C#N)cc1
InChIInChI=1S/C25H28N4O3S/c1-18(2)20-11-9-19(10-12-20)17-27-22-6-5-8-25(21(22)16-26)33(30,31)29-14-4-3-7-24(29)23-13-15-32-28-23/h5-6,8-13,15,18,24,27H,3-4,7,14,17H2,1-2H3/t24-/m0/s1
InChIKeyJORNNBCMCRQSKT-DEOSSOPVSA-N
MW464.59 g/mol
LogP5.20
Rot. Bonds7

About 2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile

2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile (PubChem CID 167812789) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile
PubChem CID167812789
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile
SMILESCC(C)c1ccc(CNc2cccc(S(=O)(=O)N3CCCC[C@H]3c3ccon3)c2C#N)cc1
InChIInChI=1S/C25H28N4O3S/c1-18(2)20-11-9-19(10-12-20)17-27-22-6-5-8-25(21(22)16-26)33(30,31)29-14-4-3-7-24(29)23-13-15-32-28-23/h5-6,8-13,15,18,24,27H,3-4,7,14,17H2,1-2H3/t24-/m0/s1
InChIKeyJORNNBCMCRQSKT-DEOSSOPVSA-N
XLogP5.20
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile?
The IUPAC name of 2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile (CID 167812789) is 2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile is CC(C)c1ccc(CNc2cccc(S(=O)(=O)N3CCCC[C@H]3c3ccon3)c2C#N)cc1.
What is the InChIKey of 2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile?
The InChIKey is JORNNBCMCRQSKT-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-18(2)20-11-9-19(10-12-20)17-27-22-6-5-8-25(21(22)16-26)33(30,31)29-14-4-3-7-24(29)23-13-15-32-28-23/h5-6,8-13,15,18,24,27H,3-4,7,14,17H2,1-2H3/t24-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile?
2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile has a molecular weight of 464.59 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl-6-[(4-propan-2-ylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 167812789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).