1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate

C21H21FN2O5S — CID 160805239

IUPAC1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(CS(C)(=O)=O)cc2)c1NC(=O)OC(C)c1cccc(F)c1
InChIInChI=1S/C21H21FN2O5S/c1-13-19(23-21(25)28-14(2)17-5-4-6-18(22)11-17)20(29-24-13)16-9-7-15(8-10-16)12-30(3,26)27/h4-11,14H,12H2,1-3H3,(H,23,25)
InChIKeySDPHFYBAIADTEY-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.64
Rot. Bonds6

About 1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate

1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 160805239) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate
PubChem CID160805239
Molecular FormulaC21H21FN2O5S
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(CS(C)(=O)=O)cc2)c1NC(=O)OC(C)c1cccc(F)c1
InChIInChI=1S/C21H21FN2O5S/c1-13-19(23-21(25)28-14(2)17-5-4-6-18(22)11-17)20(29-24-13)16-9-7-15(8-10-16)12-30(3,26)27/h4-11,14H,12H2,1-3H3,(H,23,25)
InChIKeySDPHFYBAIADTEY-UHFFFAOYSA-N
XLogP4.64
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 161177153
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238997
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67350277
[(1R)-1-phenylethyl] N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 88993053
1-(2-chlorophenyl)ethyl N-[3-methyl-5-[3-methyl-4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 157234715
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
2-aminoethyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 70651118
1-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90298890

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate (CID 160805239) is 1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(CS(C)(=O)=O)cc2)c1NC(=O)OC(C)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is SDPHFYBAIADTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c1-13-19(23-21(25)28-14(2)17-5-4-6-18(22)11-17)20(29-24-13)16-9-7-15(8-10-16)12-30(3,26)27/h4-11,14H,12H2,1-3H3,(H,23,25).
What are the key properties of 1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate?
1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 432.47 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 160805239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).