[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

C23H23N3O6S — CID 2126580

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H23N3O6S/c1-16-21(22(24-32-16)17-5-3-2-4-6-17)23(27)25-9-11-26(12-10-25)33(28,29)18-7-8-19-20(15-18)31-14-13-30-19/h2-8,15H,9-14H2,1H3
InChIKeyUVTCWXAHSUAYJB-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.57
Rot. Bonds4

About [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 2126580) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID2126580
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H23N3O6S/c1-16-21(22(24-32-16)17-5-3-2-4-6-17)23(27)25-9-11-26(12-10-25)33(28,29)18-7-8-19-20(15-18)31-14-13-30-19/h2-8,15H,9-14H2,1H3
InChIKeyUVTCWXAHSUAYJB-UHFFFAOYSA-N
XLogP2.57
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (CID 2126580) is [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is UVTCWXAHSUAYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-16-21(22(24-32-16)17-5-3-2-4-6-17)23(27)25-9-11-26(12-10-25)33(28,29)18-7-8-19-20(15-18)31-14-13-30-19/h2-8,15H,9-14H2,1H3.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 469.52 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 2126580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).