(E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine

C20H28N4O3S — CID 20969453

IUPAC(E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine
SMILESCc1cccc(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)c1C
InChIInChI=1S/C20H28N4O3S/c1-15-7-6-8-18(16(15)2)23-11-13-24(14-12-23)28(25,26)20-17(3)21-27-19(20)9-10-22(4)5/h6-10H,11-14H2,1-5H3/b10-9+
InChIKeyZBFYPBHELYNALH-MDZDMXLPSA-N
MW404.54 g/mol
LogP2.64
Rot. Bonds5

About (E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine

(E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine (PubChem CID 20969453) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is (E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine.

Molecular Properties

Compound Name(E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine
PubChem CID20969453
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name(E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine
SMILESCc1cccc(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)c1C
InChIInChI=1S/C20H28N4O3S/c1-15-7-6-8-18(16(15)2)23-11-13-24(14-12-23)28(25,26)20-17(3)21-27-19(20)9-10-22(4)5/h6-10H,11-14H2,1-5H3/b10-9+
InChIKeyZBFYPBHELYNALH-MDZDMXLPSA-N
XLogP2.64
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine?
The IUPAC name of (E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine (CID 20969453) is (E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine.
What is the SMILES notation for (E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine?
The canonical SMILES for (E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine is Cc1cccc(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)c1C.
What is the InChIKey of (E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine?
The InChIKey is ZBFYPBHELYNALH-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-15-7-6-8-18(16(15)2)23-11-13-24(14-12-23)28(25,26)20-17(3)21-27-19(20)9-10-22(4)5/h6-10H,11-14H2,1-5H3/b10-9+.
What are the key properties of (E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine?
(E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine has a molecular weight of 404.54 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazol-5-yl]-N,N-dimethylethenamine is sourced from PubChem (CID 20969453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).