5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide

C31H48N6O5S — CID 91449068

IUPAC5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide
SMILESCC(C)CCC(=O)C1OC(SCCN(C)C)=NN1C(=O)NC1(NC(=O)c2ccc(CN3CCOCC3)cc2)CCCCC1
InChIInChI=1S/C31H48N6O5S/c1-23(2)8-13-26(38)28-37(34-30(42-28)43-21-18-35(3)4)29(40)33-31(14-6-5-7-15-31)32-27(39)25-11-9-24(10-12-25)22-36-16-19-41-20-17-36/h9-12,23,28H,5-8,13-22H2,1-4H3,(H,32,39)(H,33,40)
InChIKeyCBXYNTFWMBDHFD-UHFFFAOYSA-N
MW616.83 g/mol
LogP3.85
Rot. Bonds12

About 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide

5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide (PubChem CID 91449068) has the molecular formula C31H48N6O5S and a molecular weight of 616.83 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide
PubChem CID91449068
Molecular FormulaC31H48N6O5S
Molecular Weight616.83 g/mol
Exact Mass616.34
IUPAC Name5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide
SMILESCC(C)CCC(=O)C1OC(SCCN(C)C)=NN1C(=O)NC1(NC(=O)c2ccc(CN3CCOCC3)cc2)CCCCC1
InChIInChI=1S/C31H48N6O5S/c1-23(2)8-13-26(38)28-37(34-30(42-28)43-21-18-35(3)4)29(40)33-31(14-6-5-7-15-31)32-27(39)25-11-9-24(10-12-25)22-36-16-19-41-20-17-36/h9-12,23,28H,5-8,13-22H2,1-4H3,(H,32,39)(H,33,40)
InChIKeyCBXYNTFWMBDHFD-UHFFFAOYSA-N
XLogP3.85
TPSA115.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.83
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide
CID 90913212
N-butan-2-yl-4-(morpholin-4-ylmethyl)benzamide
CID 2863525
N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide
CID 58760270
N-(3-methylbutan-2-yl)-4-(morpholin-4-ylmethyl)benzamide
CID 133244954
4-methyl-N-[4-(1,4-oxazepan-4-ylmethyl)phenyl]benzamide
CID 166858230
N,N-dimethyl-4-(morpholin-4-ylmethyl)benzamide
CID 43918660
N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 24654813
N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide
CID 158423877
4-(morpholin-4-ylmethyl)-N-[6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]hexyl]benzamide
CID 2864244
2-[4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 105345603
(2R)-2-(dimethylamino)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-phenylacetamide
CID 52522894
2-(dimethylamino)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-phenylacetamide
CID 51127553

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide (CID 91449068) is 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide is CC(C)CCC(=O)C1OC(SCCN(C)C)=NN1C(=O)NC1(NC(=O)c2ccc(CN3CCOCC3)cc2)CCCCC1.
What is the InChIKey of 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide?
The InChIKey is CBXYNTFWMBDHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O5S/c1-23(2)8-13-26(38)28-37(34-30(42-28)43-21-18-35(3)4)29(40)33-31(14-6-5-7-15-31)32-27(39)25-11-9-24(10-12-25)22-36-16-19-41-20-17-36/h9-12,23,28H,5-8,13-22H2,1-4H3,(H,32,39)(H,33,40).
What are the key properties of 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide?
5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide has a molecular weight of 616.83 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[4-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 91449068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).