5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole

C19H26ClN5O3S — CID 60500597

IUPAC5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole
SMILESCN1CCN(S(=O)(=O)N2CCN(Cc3ncc(-c4cccc(Cl)c4)o3)CC2)CC1
InChIInChI=1S/C19H26ClN5O3S/c1-22-5-9-24(10-6-22)29(26,27)25-11-7-23(8-12-25)15-19-21-14-18(28-19)16-3-2-4-17(20)13-16/h2-4,13-14H,5-12,15H2,1H3
InChIKeyDBOBSASVRLLCBX-UHFFFAOYSA-N
MW439.97 g/mol
LogP1.60
Rot. Bonds5

About 5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole

5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole (PubChem CID 60500597) has the molecular formula C19H26ClN5O3S and a molecular weight of 439.97 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole
PubChem CID60500597
Molecular FormulaC19H26ClN5O3S
Molecular Weight439.97 g/mol
Exact Mass439.14
IUPAC Name5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole
SMILESCN1CCN(S(=O)(=O)N2CCN(Cc3ncc(-c4cccc(Cl)c4)o3)CC2)CC1
InChIInChI=1S/C19H26ClN5O3S/c1-22-5-9-24(10-6-22)29(26,27)25-11-7-23(8-12-25)15-19-21-14-18(28-19)16-3-2-4-17(20)13-16/h2-4,13-14H,5-12,15H2,1H3
InChIKeyDBOBSASVRLLCBX-UHFFFAOYSA-N
XLogP1.60
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole (CID 60500597) is 5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole is CN1CCN(S(=O)(=O)N2CCN(Cc3ncc(-c4cccc(Cl)c4)o3)CC2)CC1.
What is the InChIKey of 5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole?
The InChIKey is DBOBSASVRLLCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O3S/c1-22-5-9-24(10-6-22)29(26,27)25-11-7-23(8-12-25)15-19-21-14-18(28-19)16-3-2-4-17(20)13-16/h2-4,13-14H,5-12,15H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole?
5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole has a molecular weight of 439.97 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 60500597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).