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

C18H24FN3O3S2 — CID 665153

IUPACtert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C18H24FN3O3S2/c1-18(2,3)25-16(23)20-14(9-10-26-4)15-21-22-17(24-15)27-11-12-5-7-13(19)8-6-12/h5-8,14H,9-11H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeyIUPDJZIXYDOLRL-AWEZNQCLSA-N
MW413.54 g/mol
LogP4.82
Rot. Bonds8

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

tert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (PubChem CID 665153) has the molecular formula C18H24FN3O3S2 and a molecular weight of 413.54 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
PubChem CID665153
Molecular FormulaC18H24FN3O3S2
Molecular Weight413.54 g/mol
Exact Mass413.12
IUPAC Nametert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C18H24FN3O3S2/c1-18(2,3)25-16(23)20-14(9-10-26-4)15-21-22-17(24-15)27-11-12-5-7-13(19)8-6-12/h5-8,14H,9-11H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeyIUPDJZIXYDOLRL-AWEZNQCLSA-N
XLogP4.82
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl N-[(1S)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 2044833
tert-butyl N-[1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 3714640
tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 3903544
tert-butyl N-[(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 9125174
tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 3792914
tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 4006674
tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate;N,N-dimethylformamide
CID 163331626
tert-butyl N-[(1S,2R)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 7481341
2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 666348
tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 4681155
tert-butyl N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
CID 4268882
tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92508634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (CID 665153) is tert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate is CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(F)cc2)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The InChIKey is IUPDJZIXYDOLRL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24FN3O3S2/c1-18(2,3)25-16(23)20-14(9-10-26-4)15-21-22-17(24-15)27-11-12-5-7-13(19)8-6-12/h5-8,14H,9-11H2,1-4H3,(H,20,23)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
tert-butyl N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate has a molecular weight of 413.54 g/mol, XLogP of 4.82, 8 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-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate is sourced from PubChem (CID 665153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).