5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one

C23H33N3O4S — CID 158904059

IUPAC5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
SMILESCCN1CCN(CCCC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1
InChIInChI=1S/C23H33N3O4S/c1-4-25-12-14-26(15-13-25)11-5-6-21(27)16-31(28,29)17-22-19(3)30-23(24-22)20-9-7-18(2)8-10-20/h7-10H,4-6,11-17H2,1-3H3
InChIKeyJFUWCSBPPFYJAB-UHFFFAOYSA-N
MW447.60 g/mol
LogP2.86
Rot. Bonds10

About 5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one

5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one (PubChem CID 158904059) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one.

Molecular Properties

Compound Name5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
PubChem CID158904059
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
SMILESCCN1CCN(CCCC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1
InChIInChI=1S/C23H33N3O4S/c1-4-25-12-14-26(15-13-25)11-5-6-21(27)16-31(28,29)17-22-19(3)30-23(24-22)20-9-7-18(2)8-10-20/h7-10H,4-6,11-17H2,1-3H3
InChIKeyJFUWCSBPPFYJAB-UHFFFAOYSA-N
XLogP2.86
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one with MolForge

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Related Compounds

1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-pyrrolidin-1-ylpentan-2-one
CID 146950268
5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 147847944
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-1-pyrrolidin-1-ylethanone
CID 6619442
6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one
CID 159314908
1-cyclopentyl-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 149211334
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane
CID 160775489
1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158024821
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 20860703
5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158354315
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propylsulfanylpropyl)acetamide
CID 20860680
1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one
CID 158067965
5-(4-fluorophenyl)-1-[[2-[4-(methoxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158067966

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
The IUPAC name of 5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one (CID 158904059) is 5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one.
What is the SMILES notation for 5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
The canonical SMILES for 5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one is CCN1CCN(CCCC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1.
What is the InChIKey of 5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
The InChIKey is JFUWCSBPPFYJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-4-25-12-14-26(15-13-25)11-5-6-21(27)16-31(28,29)17-22-19(3)30-23(24-22)20-9-7-18(2)8-10-20/h7-10H,4-6,11-17H2,1-3H3.
What are the key properties of 5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one has a molecular weight of 447.60 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one is sourced from PubChem (CID 158904059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).