3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one

C21H30N2O5S — CID 177203810

IUPAC3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one
SMILESCCCSc1nnc(-c2ccc(OCCOCCOCC(=O)C(C)CC)cc2)o1
InChIInChI=1S/C21H30N2O5S/c1-4-14-29-21-23-22-20(28-21)17-6-8-18(9-7-17)27-13-12-25-10-11-26-15-19(24)16(3)5-2/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyJKBDBQMIAOJNMU-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.27
Rot. Bonds15

About 3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one

3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one (PubChem CID 177203810) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one
PubChem CID177203810
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one
SMILESCCCSc1nnc(-c2ccc(OCCOCCOCC(=O)C(C)CC)cc2)o1
InChIInChI=1S/C21H30N2O5S/c1-4-14-29-21-23-22-20(28-21)17-6-8-18(9-7-17)27-13-12-25-10-11-26-15-19(24)16(3)5-2/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyJKBDBQMIAOJNMU-UHFFFAOYSA-N
XLogP4.27
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one 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

N-[2-[4-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]-2-methylpropanamide
CID 170022266
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112787109
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
CID 100965806
4-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568659
tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 177191463
propyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2281095
3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate
CID 124737459
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137
ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate
CID 7661122
3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3298737
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8913926

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one?
The IUPAC name of 3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one (CID 177203810) is 3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one.
What is the SMILES notation for 3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one?
The canonical SMILES for 3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one is CCCSc1nnc(-c2ccc(OCCOCCOCC(=O)C(C)CC)cc2)o1.
What is the InChIKey of 3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one?
The InChIKey is JKBDBQMIAOJNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-4-14-29-21-23-22-20(28-21)17-6-8-18(9-7-17)27-13-12-25-10-11-26-15-19(24)16(3)5-2/h6-9,16H,4-5,10-15H2,1-3H3.
What are the key properties of 3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one?
3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one has a molecular weight of 422.55 g/mol, XLogP of 4.27, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[2-[4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]pentan-2-one is sourced from PubChem (CID 177203810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).