2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole

C20H23N3O3S — CID 24784326

IUPAC2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole
SMILESCC(C)c1ccc(S(=O)(=O)c2cccc3nc(N4CCNCC4)oc23)cc1
InChIInChI=1S/C20H23N3O3S/c1-14(2)15-6-8-16(9-7-15)27(24,25)18-5-3-4-17-19(18)26-20(22-17)23-12-10-21-11-13-23/h3-9,14,21H,10-13H2,1-2H3
InChIKeyMNJYTCUEXKDBRM-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.19
Rot. Bonds4

About 2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole

2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole (PubChem CID 24784326) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole
PubChem CID24784326
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole
SMILESCC(C)c1ccc(S(=O)(=O)c2cccc3nc(N4CCNCC4)oc23)cc1
InChIInChI=1S/C20H23N3O3S/c1-14(2)15-6-8-16(9-7-15)27(24,25)18-5-3-4-17-19(18)26-20(22-17)23-12-10-21-11-13-23/h3-9,14,21H,10-13H2,1-2H3
InChIKeyMNJYTCUEXKDBRM-UHFFFAOYSA-N
XLogP3.19
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole?
The IUPAC name of 2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole (CID 24784326) is 2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole is CC(C)c1ccc(S(=O)(=O)c2cccc3nc(N4CCNCC4)oc23)cc1.
What is the InChIKey of 2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole?
The InChIKey is MNJYTCUEXKDBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-14(2)15-6-8-16(9-7-15)27(24,25)18-5-3-4-17-19(18)26-20(22-17)23-12-10-21-11-13-23/h3-9,14,21H,10-13H2,1-2H3.
What are the key properties of 2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole?
2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole has a molecular weight of 385.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-7-(4-propan-2-ylphenyl)sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 24784326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).