tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

C16H20ClN3O3S — CID 4257872

IUPACtert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnc(SCc2cccc(Cl)c2)o1
InChIInChI=1S/C16H20ClN3O3S/c1-16(2,3)23-14(21)18-8-7-13-19-20-15(22-13)24-10-11-5-4-6-12(17)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,18,21)
InChIKeyHHLIMUDWJDGUII-UHFFFAOYSA-N
MW369.87 g/mol
LogP4.08
Rot. Bonds6

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

tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 4257872) has the molecular formula C16H20ClN3O3S and a molecular weight of 369.87 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID4257872
Molecular FormulaC16H20ClN3O3S
Molecular Weight369.87 g/mol
Exact Mass369.09
IUPAC Nametert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnc(SCc2cccc(Cl)c2)o1
InChIInChI=1S/C16H20ClN3O3S/c1-16(2,3)23-14(21)18-8-7-13-19-20-15(22-13)24-10-11-5-4-6-12(17)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,18,21)
InChIKeyHHLIMUDWJDGUII-UHFFFAOYSA-N
XLogP4.08
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-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-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 932466
tert-butyl N-[2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 933649
Tert-butyl (2-(5-((2-(4-chlorophenyl)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 666187
Tert-butyl (2-(5-((3-methylbenzyl)thio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 937849
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 (2-(5-((2-chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 662916
tert-butyl N-[2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 1973366
(S)-tert-butyl (1-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 2012474
Tert-butyl (2-{5-[(2,6-dichlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamate
CID 2012530
Tert-butyl 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine-1-carboxylate
CID 15991521

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 4257872) is tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nnc(SCc2cccc(Cl)c2)o1.
What is the InChIKey of tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is HHLIMUDWJDGUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3S/c1-16(2,3)23-14(21)18-8-7-13-19-20-15(22-13)24-10-11-5-4-6-12(17)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 369.87 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 4257872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).