1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea

C24H31N5O3S — CID 10050361

IUPAC1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
SMILESCCN(CC)CCNC(=O)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1
InChIInChI=1S/C24H31N5O3S/c1-3-29(4-2)15-14-25-24(30)26-20-12-10-19(11-13-20)23-28-27-22(32-23)18-33-17-16-31-21-8-6-5-7-9-21/h5-13H,3-4,14-18H2,1-2H3,(H2,25,26,30)
InChIKeyNOBNOYZISXSMNC-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.51
Rot. Bonds13

About 1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea

1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea (PubChem CID 10050361) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
PubChem CID10050361
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
SMILESCCN(CC)CCNC(=O)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1
InChIInChI=1S/C24H31N5O3S/c1-3-29(4-2)15-14-25-24(30)26-20-12-10-19(11-13-20)23-28-27-22(32-23)18-33-17-16-31-21-8-6-5-7-9-21/h5-13H,3-4,14-18H2,1-2H3,(H2,25,26,30)
InChIKeyNOBNOYZISXSMNC-UHFFFAOYSA-N
XLogP4.51
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride
CID 21108482
1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10366764
2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine
CID 89357062
2-[2-(dimethylamino)ethyl-methylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 58884768
N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108997
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
N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108982
N-[2-(dimethylamino)ethyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108957
2-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 142831314
4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
CID 21108540
N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108966

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea (CID 10050361) is 1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea is CCN(CC)CCNC(=O)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea?
The InChIKey is NOBNOYZISXSMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-3-29(4-2)15-14-25-24(30)26-20-12-10-19(11-13-20)23-28-27-22(32-23)18-33-17-16-31-21-8-6-5-7-9-21/h5-13H,3-4,14-18H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea?
1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea has a molecular weight of 469.61 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea is sourced from PubChem (CID 10050361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).