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

C17H20ClN3O4S — CID 666187

IUPACtert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H20ClN3O4S/c1-17(2,3)25-15(23)19-9-8-14-20-21-16(24-14)26-10-13(22)11-4-6-12(18)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,23)
InChIKeyMWWKAJFDEFDDCJ-UHFFFAOYSA-N
MW397.88 g/mol
LogP3.77
Rot. Bonds7

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

tert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 666187) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID666187
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Nametert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H20ClN3O4S/c1-17(2,3)25-15(23)19-9-8-14-20-21-16(24-14)26-10-13(22)11-4-6-12(18)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,23)
InChIKeyMWWKAJFDEFDDCJ-UHFFFAOYSA-N
XLogP3.77
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 666187) is tert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1.
What is the InChIKey of tert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is MWWKAJFDEFDDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-17(2,3)25-15(23)19-9-8-14-20-21-16(24-14)26-10-13(22)11-4-6-12(18)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,23).
What are the key properties of tert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 397.88 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 666187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).