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

C25H30N4O4S — CID 21109000

IUPACN-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1
InChIInChI=1S/C25H30N4O4S/c30-24(26-11-4-12-29-13-15-31-16-14-29)20-7-9-21(10-8-20)25-28-27-23(33-25)19-34-18-17-32-22-5-2-1-3-6-22/h1-3,5-10H,4,11-19H2,(H,26,30)
InChIKeyJDGJXHCNSCVJIQ-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.50
Rot. Bonds12

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

N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 21109000) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID21109000
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC NameN-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1
InChIInChI=1S/C25H30N4O4S/c30-24(26-11-4-12-29-13-15-31-16-14-29)20-7-9-21(10-8-20)25-28-27-23(33-25)19-34-18-17-32-22-5-2-1-3-6-22/h1-3,5-10H,4,11-19H2,(H,26,30)
InChIKeyJDGJXHCNSCVJIQ-UHFFFAOYSA-N
XLogP3.50
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine
CID 21108730
N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108982
N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108966
N-(3-morpholin-4-ylpropyl)-4-phenylmethoxybenzamide
CID 17459626
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-[2-(dimethylamino)ethyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108957
3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108692
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide
CID 102394555
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

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 21109000) is N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is O=C(NCCCN1CCOCC1)c1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is JDGJXHCNSCVJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c30-24(26-11-4-12-29-13-15-31-16-14-29)20-7-9-21(10-8-20)25-28-27-23(33-25)19-34-18-17-32-22-5-2-1-3-6-22/h1-3,5-10H,4,11-19H2,(H,26,30).
What are the key properties of N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 482.61 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 21109000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).