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

C16H19ClFN3O3S — CID 2012474

IUPACtert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C16H19ClFN3O3S/c1-9(19-14(22)24-16(2,3)4)13-20-21-15(23-13)25-8-10-11(17)6-5-7-12(10)18/h5-7,9H,8H2,1-4H3,(H,19,22)/t9-/m0/s1
InChIKeyIXPPRVBRZPXPAT-VIFPVBQESA-N
MW387.86 g/mol
LogP4.74
Rot. Bonds5

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

tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 2012474) has the molecular formula C16H19ClFN3O3S and a molecular weight of 387.86 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID2012474
Molecular FormulaC16H19ClFN3O3S
Molecular Weight387.86 g/mol
Exact Mass387.08
IUPAC Nametert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C16H19ClFN3O3S/c1-9(19-14(22)24-16(2,3)4)13-20-21-15(23-13)25-8-10-11(17)6-5-7-12(10)18/h5-7,9H,8H2,1-4H3,(H,19,22)/t9-/m0/s1
InChIKeyIXPPRVBRZPXPAT-VIFPVBQESA-N
XLogP4.74
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
CID 662313
(S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 665583
tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
CID 663743
tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 665182
Tert-butyl (5-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pentyl)carbamate
CID 1864967
Tert-butyl (2-{5-[(2,4-dichlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamate
CID 1988912
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
tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 4257872
(S)-tert-butyl (1-(5-((3-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)-3-methylbutyl)carbamate
CID 662763
Tert-butyl (2-(5-((2-chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 662916
(S)-tert-butyl (1-(5-(benzylthio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate
CID 665094

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 2012474) is tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2c(F)cccc2Cl)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is IXPPRVBRZPXPAT-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19ClFN3O3S/c1-9(19-14(22)24-16(2,3)4)13-20-21-15(23-13)25-8-10-11(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)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 387.86 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 2012474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).