5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole

C29H29N3O5S — CID 16649658

IUPAC5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C29H29N3O5S/c1-21-7-9-23(10-8-21)27-30-28(38(33,34)24-11-12-25-26(19-24)36-18-17-35-25)29(37-27)32-15-13-31(14-16-32)20-22-5-3-2-4-6-22/h2-12,19H,13-18,20H2,1H3
InChIKeyPMRWCCVPZXBFCD-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.58
Rot. Bonds6

About 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole

5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 16649658) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole
PubChem CID16649658
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C29H29N3O5S/c1-21-7-9-23(10-8-21)27-30-28(38(33,34)24-11-12-25-26(19-24)36-18-17-35-25)29(37-27)32-15-13-31(14-16-32)20-22-5-3-2-4-6-22/h2-12,19H,13-18,20H2,1H3
InChIKeyPMRWCCVPZXBFCD-UHFFFAOYSA-N
XLogP4.58
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole (CID 16649658) is 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole is Cc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCN(Cc4ccccc4)CC3)o2)cc1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is PMRWCCVPZXBFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-21-7-9-23(10-8-21)27-30-28(38(33,34)24-11-12-25-26(19-24)36-18-17-35-25)29(37-27)32-15-13-31(14-16-32)20-22-5-3-2-4-6-22/h2-12,19H,13-18,20H2,1H3.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole?
5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 531.63 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 16649658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).