1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea

C19H23N5O3S — CID 155564634

About 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea

1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea (PubChem CID 155564634) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea
• PubChem CID: 155564634
• Molecular Formula: C19H23N5O3S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.15
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea
• SMILES: COc1ccc(N(C(=O)NCCCn2cncc2C)c2nccs2)cc1OC
• InChI: InChI=1S/C19H23N5O3S/c1-14-12-20-13-23(14)9-4-7-21-18(25)24(19-22-8-10-28-19)15-5-6-16(26-2)17(11-15)27-3/h5-6,8,10-13H,4,7,9H2,1-3H3,(H,21,25)
• InChIKey: JIUAFPYSIJRSNB-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
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-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea?

The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea (CID 155564634) is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea.

What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea?

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea is COc1ccc(N(C(=O)NCCCn2cncc2C)c2nccs2)cc1OC.

What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea?

The InChIKey is JIUAFPYSIJRSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-14-12-20-13-23(14)9-4-7-21-18(25)24(19-22-8-10-28-19)15-5-6-16(26-2)17(11-15)27-3/h5-6,8,10-13H,4,7,9H2,1-3H3,(H,21,25).

What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea?

1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea has a molecular weight of 401.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 155564634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).