4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide

C23H25N5O3S — CID 16646174

IUPAC4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C23H25N5O3S/c1-26(2)32(29,30)20-10-8-19(9-11-20)22-25-21(16-24)23(31-22)28-14-12-27(13-15-28)17-18-6-4-3-5-7-18/h3-11H,12-15,17H2,1-2H3
InChIKeyXOUIMSOTCWVUBR-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.79
Rot. Bonds6

About 4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide

4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 16646174) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID16646174
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C23H25N5O3S/c1-26(2)32(29,30)20-10-8-19(9-11-20)22-25-21(16-24)23(31-22)28-14-12-27(13-15-28)17-18-6-4-3-5-7-18/h3-11H,12-15,17H2,1-2H3
InChIKeyXOUIMSOTCWVUBR-UHFFFAOYSA-N
XLogP2.79
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide (CID 16646174) is 4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1.
What is the InChIKey of 4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is XOUIMSOTCWVUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-26(2)32(29,30)20-10-8-19(9-11-20)22-25-21(16-24)23(31-22)28-14-12-27(13-15-28)17-18-6-4-3-5-7-18/h3-11H,12-15,17H2,1-2H3.
What are the key properties of 4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide?
4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 16646174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).