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

C31H48N6O5S — CID 90913212

IUPAC5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[3-(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)c2cccc(CN3CCOCC3)c2)CCCCC1
InChIInChI=1S/C31H48N6O5S/c1-23(2)11-12-26(38)28-37(34-30(42-28)43-20-17-35(3)4)29(40)33-31(13-6-5-7-14-31)32-27(39)25-10-8-9-24(21-25)22-36-15-18-41-19-16-36/h8-10,21,23,28H,5-7,11-20,22H2,1-4H3,(H,32,39)(H,33,40)
InChIKeyXDEVCNPBVVCOOR-UHFFFAOYSA-N
MW616.83 g/mol
LogP3.85
Rot. Bonds12

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

5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide (PubChem CID 90913212) 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-[[3-(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-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide
PubChem CID90913212
Molecular FormulaC31H48N6O5S
Molecular Weight616.83 g/mol
Exact Mass616.34
IUPAC Name5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[3-(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)c2cccc(CN3CCOCC3)c2)CCCCC1
InChIInChI=1S/C31H48N6O5S/c1-23(2)11-12-26(38)28-37(34-30(42-28)43-20-17-35(3)4)29(40)33-31(13-6-5-7-14-31)32-27(39)25-10-8-9-24(21-25)22-36-15-18-41-19-16-36/h8-10,21,23,28H,5-7,11-20,22H2,1-4H3,(H,32,39)(H,33,40)
InChIKeyXDEVCNPBVVCOOR-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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[3-(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-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide (CID 90913212) is 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[3-(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-[[3-(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-[[3-(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)c2cccc(CN3CCOCC3)c2)CCCCC1.
What is the InChIKey of 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide?
The InChIKey is XDEVCNPBVVCOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O5S/c1-23(2)11-12-26(38)28-37(34-30(42-28)43-20-17-35(3)4)29(40)33-31(13-6-5-7-14-31)32-27(39)25-10-8-9-24(21-25)22-36-15-18-41-19-16-36/h8-10,21,23,28H,5-7,11-20,22H2,1-4H3,(H,32,39)(H,33,40).
What are the key properties of 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide?
5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-[[3-(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-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 90913212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).