(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate

C22H22N2O5S — CID 16588856

IUPAC(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H22N2O5S/c1-16-20(23-21(29-16)17-7-3-2-4-8-17)15-28-22(25)18-9-11-19(12-10-18)30(26,27)24-13-5-6-14-24/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyVMOJRACLPQHLIF-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.79
Rot. Bonds6

About (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 16588856) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID16588856
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H22N2O5S/c1-16-20(23-21(29-16)17-7-3-2-4-8-17)15-28-22(25)18-9-11-19(12-10-18)30(26,27)24-13-5-6-14-24/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyVMOJRACLPQHLIF-UHFFFAOYSA-N
XLogP3.79
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46688863
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16588456
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-fluorobenzoate
CID 16588676
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 16588900
(5-phenyl-1,3-oxazol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 4559248
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate
CID 16588714
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 16588852
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
CID 18275248
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate
CID 16588848
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methylbenzoate
CID 16588766

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 16588856) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1oc(-c2ccccc2)nc1COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is VMOJRACLPQHLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-16-20(23-21(29-16)17-7-3-2-4-8-17)15-28-22(25)18-9-11-19(12-10-18)30(26,27)24-13-5-6-14-24/h2-4,7-12H,5-6,13-15H2,1H3.
What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 426.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16588856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).