5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide

C27H42N4O3S — CID 91382762

IUPAC5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide
SMILESCC(C)CCC(=O)C1OC(SCCN(C)C)=NN1C(=O)NC1(CCc2ccccc2)CCCCC1
InChIInChI=1S/C27H42N4O3S/c1-21(2)13-14-23(32)24-31(29-26(34-24)35-20-19-30(3)4)25(33)28-27(16-9-6-10-17-27)18-15-22-11-7-5-8-12-22/h5,7-8,11-12,21,24H,6,9-10,13-20H2,1-4H3,(H,28,33)
InChIKeyNVLYLMZTSDNBCE-UHFFFAOYSA-N
MW502.73 g/mol
LogP5.26
Rot. Bonds11

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

5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide (PubChem CID 91382762) has the molecular formula C27H42N4O3S and a molecular weight of 502.73 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide
PubChem CID91382762
Molecular FormulaC27H42N4O3S
Molecular Weight502.73 g/mol
Exact Mass502.30
IUPAC Name5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide
SMILESCC(C)CCC(=O)C1OC(SCCN(C)C)=NN1C(=O)NC1(CCc2ccccc2)CCCCC1
InChIInChI=1S/C27H42N4O3S/c1-21(2)13-14-23(32)24-31(29-26(34-24)35-20-19-30(3)4)25(33)28-27(16-9-6-10-17-27)18-15-22-11-7-5-8-12-22/h5,7-8,11-12,21,24H,6,9-10,13-20H2,1-4H3,(H,28,33)
InChIKeyNVLYLMZTSDNBCE-UHFFFAOYSA-N
XLogP5.26
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide (CID 91382762) is 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide is CC(C)CCC(=O)C1OC(SCCN(C)C)=NN1C(=O)NC1(CCc2ccccc2)CCCCC1.
What is the InChIKey of 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide?
The InChIKey is NVLYLMZTSDNBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O3S/c1-21(2)13-14-23(32)24-31(29-26(34-24)35-20-19-30(3)4)25(33)28-27(16-9-6-10-17-27)18-15-22-11-7-5-8-12-22/h5,7-8,11-12,21,24H,6,9-10,13-20H2,1-4H3,(H,28,33).
What are the key properties of 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide?
5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide has a molecular weight of 502.73 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylsulfanyl]-2-(4-methylpentanoyl)-N-[1-(2-phenylethyl)cyclohexyl]-2H-1,3,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 91382762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).