N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide

C25H32N4O3S — CID 21108982

IUPACN-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2nnc(CSCCCCOc3ccccc3)o2)cc1
InChIInChI=1S/C25H32N4O3S/c1-29(2)16-8-15-26-24(30)20-11-13-21(14-12-20)25-28-27-23(32-25)19-33-18-7-6-17-31-22-9-4-3-5-10-22/h3-5,9-14H,6-8,15-19H2,1-2H3,(H,26,30)
InChIKeyYOGKDLQOXBVAMH-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.51
Rot. Bonds14

About N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide

N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 21108982) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID21108982
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2nnc(CSCCCCOc3ccccc3)o2)cc1
InChIInChI=1S/C25H32N4O3S/c1-29(2)16-8-15-26-24(30)20-11-13-21(14-12-20)25-28-27-23(32-25)19-33-18-7-6-17-31-22-9-4-3-5-10-22/h3-5,9-14H,6-8,15-19H2,1-2H3,(H,26,30)
InChIKeyYOGKDLQOXBVAMH-UHFFFAOYSA-N
XLogP4.51
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108971
N-[3-(dimethylamino)propyl]-4-[5-(3-phenylpropylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108980
N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108966
N-[3-(dimethylamino)propyl]-4-[5-(3-phenoxypropoxymethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108975
N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108997
1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10366764
N-[3-(dimethylamino)propyl]-4-[5-[(5-phenoxypentanoylamino)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 21108984
N-[3-(dimethylamino)propyl]-N-methyl-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108996
N-[2-(dimethylamino)ethyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108957
4-(5-benzyl-1,3,4-oxadiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 21108809
1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride
CID 21108482
N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21109000

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 21108982) is N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is CN(C)CCCNC(=O)c1ccc(-c2nnc(CSCCCCOc3ccccc3)o2)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is YOGKDLQOXBVAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-29(2)16-8-15-26-24(30)20-11-13-21(14-12-20)25-28-27-23(32-25)19-33-18-7-6-17-31-22-9-4-3-5-10-22/h3-5,9-14H,6-8,15-19H2,1-2H3,(H,26,30).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 468.62 g/mol, XLogP of 4.51, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 21108982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).