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

C22H28ClN5O3S — CID 21108482

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

1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride (PubChem CID 21108482) has the molecular formula C22H28ClN5O3S and a molecular weight of 478.02 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride
• PubChem CID: 21108482
• Molecular Formula: C22H28ClN5O3S
• Molecular Weight: 478.02 g/mol
• Exact Mass: 477.16
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride
• SMILES: CN(C)CCNC(=O)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1.Cl
• InChI: InChI=1S/C22H27N5O3S.ClH/c1-27(2)13-12-23-22(28)24-18-10-8-17(9-11-18)21-26-25-20(30-21)16-31-15-14-29-19-6-4-3-5-7-19;/h3-11H,12-16H2,1-2H3,(H2,23,24,28);1H
• InChIKey: JAMUZIZQWNYHPL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 92.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.02
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride (CID 21108482) is 1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride is CN(C)CCNC(=O)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1.Cl.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride?

The InChIKey is JAMUZIZQWNYHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S.ClH/c1-27(2)13-12-23-22(28)24-18-10-8-17(9-11-18)21-26-25-20(30-21)16-31-15-14-29-19-6-4-3-5-7-19;/h3-11H,12-16H2,1-2H3,(H2,23,24,28);1H.

What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride?

1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride has a molecular weight of 478.02 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride is sourced from PubChem (CID 21108482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).