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

C20H26ClN3O4S — CID 3787815

IUPACtert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H26ClN3O4S/c1-20(2,3)28-18(26)22-12-6-4-5-7-17-23-24-19(27-17)29-13-16(25)14-8-10-15(21)11-9-14/h8-11H,4-7,12-13H2,1-3H3,(H,22,26)
InChIKeyQKXFSBVDYMFFDY-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.94
Rot. Bonds10

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

tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate (PubChem CID 3787815) has the molecular formula C20H26ClN3O4S and a molecular weight of 439.97 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
PubChem CID3787815
Molecular FormulaC20H26ClN3O4S
Molecular Weight439.97 g/mol
Exact Mass439.13
IUPAC Nametert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H26ClN3O4S/c1-20(2,3)28-18(26)22-12-6-4-5-7-17-23-24-19(27-17)29-13-16(25)14-8-10-15(21)11-9-14/h8-11H,4-7,12-13H2,1-3H3,(H,22,26)
InChIKeyQKXFSBVDYMFFDY-UHFFFAOYSA-N
XLogP4.94
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
CID 662452
tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92507849
1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3874267
tert-butyl N-[2-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 937933
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
CID 854782
tert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 663018
N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
CID 3245929
tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate
CID 2032913
2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 42558398
tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
CID 3375020
4-chloro-N'-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 8707982
1-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78763812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate (CID 3787815) is tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1.
What is the InChIKey of tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The InChIKey is QKXFSBVDYMFFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4S/c1-20(2,3)28-18(26)22-12-6-4-5-7-17-23-24-19(27-17)29-13-16(25)14-8-10-15(21)11-9-14/h8-11H,4-7,12-13H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate has a molecular weight of 439.97 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate is sourced from PubChem (CID 3787815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).