(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C23H32N4O4S2 — CID 2084742

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)NCCC3=CCCCC3)o2)c1
InChIInChI=1S/C23H32N4O4S2/c1-4-27(5-2)33(29,30)20-13-9-12-19(16-20)22-25-26-23(31-22)32-17(3)21(28)24-15-14-18-10-7-6-8-11-18/h9-10,12-13,16-17H,4-8,11,14-15H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyWCWGYAQXDCTPMH-KRWDZBQOSA-N
MW492.67 g/mol
LogP4.25
Rot. Bonds11

About (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 2084742) has the molecular formula C23H32N4O4S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID2084742
Molecular FormulaC23H32N4O4S2
Molecular Weight492.67 g/mol
Exact Mass492.19
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)NCCC3=CCCCC3)o2)c1
InChIInChI=1S/C23H32N4O4S2/c1-4-27(5-2)33(29,30)20-13-9-12-19(16-20)22-25-26-23(31-22)32-17(3)21(28)24-15-14-18-10-7-6-8-11-18/h9-10,12-13,16-17H,4-8,11,14-15H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyWCWGYAQXDCTPMH-KRWDZBQOSA-N
XLogP4.25
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 7562763
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 92901955
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 3927125
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940167
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344193
propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 7807654
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41152638
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propylpropanamide
CID 47119494
N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 8661948
(2R)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8889608
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 9382608
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2085010

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 2084742) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)NCCC3=CCCCC3)o2)c1.
What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is WCWGYAQXDCTPMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32N4O4S2/c1-4-27(5-2)33(29,30)20-13-9-12-19(16-20)22-25-26-23(31-22)32-17(3)21(28)24-15-14-18-10-7-6-8-11-18/h9-10,12-13,16-17H,4-8,11,14-15H2,1-3H3,(H,24,28)/t17-/m0/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 492.67 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 2084742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).