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

C23H28N4O3S — CID 21108966

IUPACN-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCN(C)CCCNC(=O)c1cccc(-c2nnc(CSCCOc3ccccc3)o2)c1
InChIInChI=1S/C23H28N4O3S/c1-27(2)13-7-12-24-22(28)18-8-6-9-19(16-18)23-26-25-21(30-23)17-31-15-14-29-20-10-4-3-5-11-20/h3-6,8-11,16H,7,12-15,17H2,1-2H3,(H,24,28)
InChIKeyBSZQMRKIOCCXMA-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.73
Rot. Bonds12

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

N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 21108966) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID21108966
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCN(C)CCCNC(=O)c1cccc(-c2nnc(CSCCOc3ccccc3)o2)c1
InChIInChI=1S/C23H28N4O3S/c1-27(2)13-7-12-24-22(28)18-8-6-9-19(16-18)23-26-25-21(30-23)17-31-15-14-29-20-10-4-3-5-11-20/h3-6,8-11,16H,7,12-15,17H2,1-2H3,(H,24,28)
InChIKeyBSZQMRKIOCCXMA-UHFFFAOYSA-N
XLogP3.73
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.73
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-[2-(dimethylamino)ethyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108957
N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108982
1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10366764
3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108692
N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108997
N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108971
N-[3-(dimethylamino)propyl]-N-methyl-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108996
N-[3-(dimethylamino)propyl]-4-[5-(3-phenylpropylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108980
N-[3-(dimethylamino)propyl]-4-[5-(3-phenoxypropoxymethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108975
1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride
CID 21108482
N-[3-(dimethylamino)propyl]-4-[5-[(5-phenoxypentanoylamino)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 21108984
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]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 21108966) is N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is CN(C)CCCNC(=O)c1cccc(-c2nnc(CSCCOc3ccccc3)o2)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is BSZQMRKIOCCXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-27(2)13-7-12-24-22(28)18-8-6-9-19(16-18)23-26-25-21(30-23)17-31-15-14-29-20-10-4-3-5-11-20/h3-6,8-11,16H,7,12-15,17H2,1-2H3,(H,24,28).
What are the key properties of N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 440.57 g/mol, XLogP of 3.73, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 21108966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).