4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile

C26H30N4O3S — CID 11698633

IUPAC4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile
SMILESCC(C)(C)N1C(=O)C(NC2CCN(Cc3ccc(C#N)cc3)CC2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C26H30N4O3S/c1-26(2,3)30-25(31)23(24(34(30,32)33)21-7-5-4-6-8-21)28-22-13-15-29(16-14-22)18-20-11-9-19(17-27)10-12-20/h4-12,22,28H,13-16,18H2,1-3H3
InChIKeyYDXQRSIBVMGQDZ-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.45
Rot. Bonds5

About 4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile

4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 11698633) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile
PubChem CID11698633
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile
SMILESCC(C)(C)N1C(=O)C(NC2CCN(Cc3ccc(C#N)cc3)CC2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C26H30N4O3S/c1-26(2,3)30-25(31)23(24(34(30,32)33)21-7-5-4-6-8-21)28-22-13-15-29(16-14-22)18-20-11-9-19(17-27)10-12-20/h4-12,22,28H,13-16,18H2,1-3H3
InChIKeyYDXQRSIBVMGQDZ-UHFFFAOYSA-N
XLogP3.45
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile (CID 11698633) is 4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile is CC(C)(C)N1C(=O)C(NC2CCN(Cc3ccc(C#N)cc3)CC2)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is YDXQRSIBVMGQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-26(2,3)30-25(31)23(24(34(30,32)33)21-7-5-4-6-8-21)28-22-13-15-29(16-14-22)18-20-11-9-19(17-27)10-12-20/h4-12,22,28H,13-16,18H2,1-3H3.
What are the key properties of 4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 478.62 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11698633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).