N-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide

C23H29N3O3S — CID 163678668

IUPACN-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide
SMILESCC(C)=C(C)[C@H](NC(=O)C1CCCCC1)C(=O)c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C23H29N3O3S/c1-15(2)16(3)19(24-21(28)18-12-8-5-9-13-18)20(27)22-25-26-23(29-22)30-14-17-10-6-4-7-11-17/h4,6-7,10-11,18-19H,5,8-9,12-14H2,1-3H3,(H,24,28)/t19-/m0/s1
InChIKeyJIYOSMMJRLMUMJ-IBGZPJMESA-N
MW427.57 g/mol
LogP4.97
Rot. Bonds8

About N-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide

N-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide (PubChem CID 163678668) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide
PubChem CID163678668
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide
SMILESCC(C)=C(C)[C@H](NC(=O)C1CCCCC1)C(=O)c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C23H29N3O3S/c1-15(2)16(3)19(24-21(28)18-12-8-5-9-13-18)20(27)22-25-26-23(29-22)30-14-17-10-6-4-7-11-17/h4,6-7,10-11,18-19H,5,8-9,12-14H2,1-3H3,(H,24,28)/t19-/m0/s1
InChIKeyJIYOSMMJRLMUMJ-IBGZPJMESA-N
XLogP4.97
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-1-oxo-1-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]pentan-2-yl]cyclohexanecarboxamide
CID 58760262
N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 158527991
N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide
CID 90817727
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide
CID 114311229
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
N-(5-benzylsulfanyl-1-methylpyrazol-4-yl)cyclohexanecarboxamide
CID 139539414
benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate
CID 10882117
N-[(R)-cyclohexyl(phenyl)methyl]cyclobutanecarboxamide
CID 39025533
2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
(2R)-2-(cyclooctanecarbonylamino)-2-phenylacetic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide (CID 163678668) is N-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide is CC(C)=C(C)[C@H](NC(=O)C1CCCCC1)C(=O)c1nnc(SCc2ccccc2)o1.
What is the InChIKey of N-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide?
The InChIKey is JIYOSMMJRLMUMJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-15(2)16(3)19(24-21(28)18-12-8-5-9-13-18)20(27)22-25-26-23(29-22)30-14-17-10-6-4-7-11-17/h4,6-7,10-11,18-19H,5,8-9,12-14H2,1-3H3,(H,24,28)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide?
N-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide has a molecular weight of 427.57 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-dimethyl-1-oxopent-3-en-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 163678668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).