4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole

C26H33N3O4S — CID 53053463

IUPAC4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1ccccc1-c1nc(CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c(C)o1
InChIInChI=1S/C26H33N3O4S/c1-19-23(27-25(33-19)22-8-6-7-9-24(22)32-5)18-28-14-16-29(17-15-28)34(30,31)21-12-10-20(11-13-21)26(2,3)4/h6-13H,14-18H2,1-5H3
InChIKeyKJEKYXWDVYHOAD-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.46
Rot. Bonds6

About 4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole

4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole (PubChem CID 53053463) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole
PubChem CID53053463
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1ccccc1-c1nc(CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c(C)o1
InChIInChI=1S/C26H33N3O4S/c1-19-23(27-25(33-19)22-8-6-7-9-24(22)32-5)18-28-14-16-29(17-15-28)34(30,31)21-12-10-20(11-13-21)26(2,3)4/h6-13H,14-18H2,1-5H3
InChIKeyKJEKYXWDVYHOAD-UHFFFAOYSA-N
XLogP4.46
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxyphenyl)-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53053460
4-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole
CID 53053476
2-(2-methoxyphenyl)-5-methyl-4-(piperazin-1-ylmethyl)-1,3-oxazole
CID 46344229
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053481
4-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
CID 53084969
4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
CID 53084878
4-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053502
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 53084890
2-(2-chlorophenyl)-4-[[4-(2-methoxyphenoxy)piperidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 42245325
2-(3-chlorophenyl)-4-[[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084976
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084974

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole?
The IUPAC name of 4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole (CID 53053463) is 4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole?
The canonical SMILES for 4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole is COc1ccccc1-c1nc(CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c(C)o1.
What is the InChIKey of 4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole?
The InChIKey is KJEKYXWDVYHOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-19-23(27-25(33-19)22-8-6-7-9-24(22)32-5)18-28-14-16-29(17-15-28)34(30,31)21-12-10-20(11-13-21)26(2,3)4/h6-13H,14-18H2,1-5H3.
What are the key properties of 4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole?
4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole has a molecular weight of 483.63 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole is sourced from PubChem (CID 53053463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).