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

C18H23ClFN3O3S2 — CID 3903544

IUPACtert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)c1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C18H23ClFN3O3S2/c1-18(2,3)26-16(24)21-14(8-9-27-4)15-22-23-17(25-15)28-10-11-12(19)6-5-7-13(11)20/h5-7,14H,8-10H2,1-4H3,(H,21,24)
InChIKeyFIKTZYPOVSZRHM-UHFFFAOYSA-N
MW447.99 g/mol
LogP5.47
Rot. Bonds8

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

tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (PubChem CID 3903544) has the molecular formula C18H23ClFN3O3S2 and a molecular weight of 447.99 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
PubChem CID3903544
Molecular FormulaC18H23ClFN3O3S2
Molecular Weight447.99 g/mol
Exact Mass447.09
IUPAC Nametert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)c1nnc(SCc2c(F)cccc2Cl)o1
InChIInChI=1S/C18H23ClFN3O3S2/c1-18(2,3)26-16(24)21-14(8-9-27-4)15-22-23-17(25-15)28-10-11-12(19)6-5-7-13(11)20/h5-7,14H,8-10H2,1-4H3,(H,21,24)
InChIKeyFIKTZYPOVSZRHM-UHFFFAOYSA-N
XLogP5.47
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 665153
tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
CID 3799755
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-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 3762551
tert-butyl N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
CID 4268882
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 47132217
tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 16876436
2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 666348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (CID 3903544) is tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate is CSCCC(NC(=O)OC(C)(C)C)c1nnc(SCc2c(F)cccc2Cl)o1.
What is the InChIKey of tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The InChIKey is FIKTZYPOVSZRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O3S2/c1-18(2,3)26-16(24)21-14(8-9-27-4)15-22-23-17(25-15)28-10-11-12(19)6-5-7-13(11)20/h5-7,14H,8-10H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate has a molecular weight of 447.99 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate is sourced from PubChem (CID 3903544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).