1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea

C20H20Cl2N4O2S — CID 91546530

About 1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea

1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea (PubChem CID 91546530) has the molecular formula C20H20Cl2N4O2S and a molecular weight of 451.38 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea
• PubChem CID: 91546530
• Molecular Formula: C20H20Cl2N4O2S
• Molecular Weight: 451.38 g/mol
• Exact Mass: 450.07
• IUPAC Name: 1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea
• SMILES: CCCOC(c1ccccn1)c1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1
• InChI: InChI=1S/C20H20Cl2N4O2S/c1-2-9-28-18(16-5-3-4-8-23-16)17-12-29-20(25-17)26-19(27)24-11-13-6-7-14(21)15(22)10-13/h3-8,10,12,18H,2,9,11H2,1H3,(H2,24,25,26,27)
• InChIKey: MGFCZDQZHURREF-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.38
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea?

The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea (CID 91546530) is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea?

The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea is CCCOC(c1ccccn1)c1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1.

What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea?

The InChIKey is MGFCZDQZHURREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2S/c1-2-9-28-18(16-5-3-4-8-23-16)17-12-29-20(25-17)26-19(27)24-11-13-6-7-14(21)15(22)10-13/h3-8,10,12,18H,2,9,11H2,1H3,(H2,24,25,26,27).

What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea?

1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 451.38 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[propoxy(pyridin-2-yl)methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 91546530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).