4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide

C24H30N4O4S — CID 21108540

IUPAC4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
SMILESCOc1ccc(OCCSCc2nnc(-c3ccc(NC(=O)CCCN(C)C)cc3)o2)cc1
InChIInChI=1S/C24H30N4O4S/c1-28(2)14-4-5-22(29)25-19-8-6-18(7-9-19)24-27-26-23(32-24)17-33-16-15-31-21-12-10-20(30-3)11-13-21/h6-13H,4-5,14-17H2,1-3H3,(H,25,29)
InChIKeyQEXUDXGSZBBOMX-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.34
Rot. Bonds13

About 4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide

4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide (PubChem CID 21108540) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
PubChem CID21108540
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
SMILESCOc1ccc(OCCSCc2nnc(-c3ccc(NC(=O)CCCN(C)C)cc3)o2)cc1
InChIInChI=1S/C24H30N4O4S/c1-28(2)14-4-5-22(29)25-19-8-6-18(7-9-19)24-27-26-23(32-24)17-33-16-15-31-21-12-10-20(30-3)11-13-21/h6-13H,4-5,14-17H2,1-3H3,(H,25,29)
InChIKeyQEXUDXGSZBBOMX-UHFFFAOYSA-N
XLogP4.34
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.34
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

2-[2-(dimethylamino)ethyl-methylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 58884768
1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10366764
1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride
CID 21108482
2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine
CID 89357062
2-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 142831314
2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide
CID 58884861
N-[3-(dimethylamino)propyl]-N-methyl-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108996
3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-(4-methoxyphenyl)propanamide
CID 110334066
1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10050361
N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine
CID 21108578
N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108982
N-(4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 60529197

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide?
The IUPAC name of 4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide (CID 21108540) is 4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide.
What is the SMILES notation for 4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide?
The canonical SMILES for 4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide is COc1ccc(OCCSCc2nnc(-c3ccc(NC(=O)CCCN(C)C)cc3)o2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide?
The InChIKey is QEXUDXGSZBBOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-28(2)14-4-5-22(29)25-19-8-6-18(7-9-19)24-27-26-23(32-24)17-33-16-15-31-21-12-10-20(30-3)11-13-21/h6-13H,4-5,14-17H2,1-3H3,(H,25,29).
What are the key properties of 4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide?
4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide has a molecular weight of 470.60 g/mol, XLogP of 4.34, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide is sourced from PubChem (CID 21108540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).