(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C23H31N3O2S — CID 7562763

IUPAC(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C23H31N3O2S/c1-16(20(27)24-15-14-17-8-6-5-7-9-17)29-22-26-25-21(28-22)18-10-12-19(13-11-18)23(2,3)4/h8,10-13,16H,5-7,9,14-15H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyNILYZQHASSLOCQ-MRXNPFEDSA-N
MW413.59 g/mol
LogP5.52
Rot. Bonds7

About (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 7562763) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID7562763
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C23H31N3O2S/c1-16(20(27)24-15-14-17-8-6-5-7-9-17)29-22-26-25-21(28-22)18-10-12-19(13-11-18)23(2,3)4/h8,10-13,16H,5-7,9,14-15H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyNILYZQHASSLOCQ-MRXNPFEDSA-N
XLogP5.52
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 2084742
(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-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]propanamide
CID 24500364
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7562782
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-carbamoylpropanamide
CID 7562807
(2S)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-carbamoylpropanamide
CID 7562806
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4022988
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propylpropanamide
CID 47119494
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 24571671
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78762908
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2085010
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818262

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 7562763) is (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is NILYZQHASSLOCQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-16(20(27)24-15-14-17-8-6-5-7-9-17)29-22-26-25-21(28-22)18-10-12-19(13-11-18)23(2,3)4/h8,10-13,16H,5-7,9,14-15H2,1-4H3,(H,24,27)/t16-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 413.59 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 7562763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).