tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

C16H19ClFN3O5S — CID 2014451

IUPACtert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1
InChIInChI=1S/C16H19ClFN3O5S/c1-9(19-14(22)26-16(2,3)4)13-20-21-15(25-13)27(23,24)8-10-11(17)6-5-7-12(10)18/h5-7,9H,8H2,1-4H3,(H,19,22)/t9-/m0/s1
InChIKeyFQOQCGKNGUIILU-VIFPVBQESA-N
MW419.86 g/mol
LogP3.42
Rot. Bonds5

About tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 2014451) has the molecular formula C16H19ClFN3O5S and a molecular weight of 419.86 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID2014451
Molecular FormulaC16H19ClFN3O5S
Molecular Weight419.86 g/mol
Exact Mass419.07
IUPAC Nametert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1
InChIInChI=1S/C16H19ClFN3O5S/c1-9(19-14(22)26-16(2,3)4)13-20-21-15(25-13)27(23,24)8-10-11(17)6-5-7-12(10)18/h5-7,9H,8H2,1-4H3,(H,19,22)/t9-/m0/s1
InChIKeyFQOQCGKNGUIILU-VIFPVBQESA-N
XLogP3.42
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 665449
tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
CID 663743
tert-butyl {(1R)-1-[5-(benzylsulfonyl)-1,3,4-oxadiazol-2-yl]ethyl}carbamate
CID 5615213
tert-butyl N-[[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 44450464
(S)-tert-butyl (1-(5-((2,4-dichlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 1892000
(S)-tert-butyl (1-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 2012474
Tert-butyl (1-{5-[(2-chlorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamate
CID 3549216
Tert-butyl (1-{5-[(4-chlorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamate
CID 3931746
Tert-butyl (1-{5-[(2-methylbenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamate
CID 3984862
tert-butyl [(1S)-1-{5-[(3-fluorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}ethyl]carbamate
CID 7528596
tert-butyl [(1S)-1-{5-[(3-chlorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}-2-methylpropyl]carbamate
CID 1977001
tert-butyl [(1S)-1-{5-[(2-fluorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}-3-methylbutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 2014451) is tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is FQOQCGKNGUIILU-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19ClFN3O5S/c1-9(19-14(22)26-16(2,3)4)13-20-21-15(25-13)27(23,24)8-10-11(17)6-5-7-12(10)18/h5-7,9H,8H2,1-4H3,(H,19,22)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 419.86 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 2014451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).