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

C23H28N4O4S — CID 21108971

IUPACN-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2nnc(CSOCCOc3ccccc3)o2)cc1
InChIInChI=1S/C23H28N4O4S/c1-27(2)14-6-13-24-22(28)18-9-11-19(12-10-18)23-26-25-21(31-23)17-32-30-16-15-29-20-7-4-3-5-8-20/h3-5,7-12H,6,13-17H2,1-2H3,(H,24,28)
InChIKeyPTMIHVDXEKCENK-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.66
Rot. Bonds13

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

N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 21108971) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID21108971
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2nnc(CSOCCOc3ccccc3)o2)cc1
InChIInChI=1S/C23H28N4O4S/c1-27(2)14-6-13-24-22(28)18-9-11-19(12-10-18)23-26-25-21(31-23)17-32-30-16-15-29-20-7-4-3-5-8-20/h3-5,7-12H,6,13-17H2,1-2H3,(H,24,28)
InChIKeyPTMIHVDXEKCENK-UHFFFAOYSA-N
XLogP3.66
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108982
N-[3-(dimethylamino)propyl]-4-[5-(3-phenoxypropoxymethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108975
N-[3-(dimethylamino)propyl]-4-[5-[(5-phenoxypentanoylamino)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 21108984
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
4-(5-benzyl-1,3,4-oxadiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 21108809
N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 58884787
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]-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-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(3-phenoxypropyl)benzamide
CID 33048681

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 21108971) is N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is CN(C)CCCNC(=O)c1ccc(-c2nnc(CSOCCOc3ccccc3)o2)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is PTMIHVDXEKCENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-27(2)14-6-13-24-22(28)18-9-11-19(12-10-18)23-26-25-21(31-23)17-32-30-16-15-29-20-7-4-3-5-8-20/h3-5,7-12H,6,13-17H2,1-2H3,(H,24,28).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 456.57 g/mol, XLogP of 3.66, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 21108971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).