[(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate

C22H22N2O6S2 — CID 69354200

IUPAC[(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
SMILESCc1oc(-c2ccccc2)nc1CSc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1
InChIInChI=1S/C22H22N2O6S2/c1-15-19(23-21(29-15)16-6-3-2-4-7-16)14-31-17-9-11-18(12-10-17)32(27,28)24-13-5-8-20(24)30-22(25)26/h2-4,6-7,9-12,20H,5,8,13-14H2,1H3,(H,25,26)/t20-/m1/s1
InChIKeyMEPWVUJRTWDMPI-HXUWFJFHSA-N
MW474.56 g/mol
LogP4.75
Rot. Bonds7

About [(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate

[(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69354200) has the molecular formula C22H22N2O6S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is [(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
PubChem CID69354200
Molecular FormulaC22H22N2O6S2
Molecular Weight474.56 g/mol
Exact Mass474.09
IUPAC Name[(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
SMILESCc1oc(-c2ccccc2)nc1CSc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1
InChIInChI=1S/C22H22N2O6S2/c1-15-19(23-21(29-15)16-6-3-2-4-7-16)14-31-17-9-11-18(12-10-17)32(27,28)24-13-5-8-20(24)30-22(25)26/h2-4,6-7,9-12,20H,5,8,13-14H2,1H3,(H,25,26)/t20-/m1/s1
InChIKeyMEPWVUJRTWDMPI-HXUWFJFHSA-N
XLogP4.75
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate with MolForge

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Related Compounds

1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 21090658
[(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate
CID 87809981
4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-phenylbenzenesulfonamide
CID 141185656
1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 87399686
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16588856
N-(2-methylcyclohexyl)-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916814
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46688863
4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid
CID 53213346
1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119167546
4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 20916740
(2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 10195981
[4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20916852

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (CID 69354200) is [(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is Cc1oc(-c2ccccc2)nc1CSc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1.
What is the InChIKey of [(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The InChIKey is MEPWVUJRTWDMPI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N2O6S2/c1-15-19(23-21(29-15)16-6-3-2-4-7-16)14-31-17-9-11-18(12-10-17)32(27,28)24-13-5-8-20(24)30-22(25)26/h2-4,6-7,9-12,20H,5,8,13-14H2,1H3,(H,25,26)/t20-/m1/s1.
What are the key properties of [(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
[(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 474.56 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69354200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).