1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea

C31H32N4O4S — CID 3555212

About 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea

1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea (PubChem CID 3555212) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea
• PubChem CID: 3555212
• Molecular Formula: C31H32N4O4S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.21
• IUPAC Name: 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea
• SMILES: COc1ccc(OC)c(-c2cn3c(CCN(CC4CCCO4)C(=O)Nc4cccc5ccccc45)csc3n2)c1
• InChI: InChI=1S/C31H32N4O4S/c1-37-23-12-13-29(38-2)26(17-23)28-19-35-22(20-40-31(35)33-28)14-15-34(18-24-9-6-16-39-24)30(36)32-27-11-5-8-21-7-3-4-10-25(21)27/h3-5,7-8,10-13,17,19-20,24H,6,9,14-16,18H2,1-2H3,(H,32,36)
• InChIKey: IONGVNFELLDTSS-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea?

The IUPAC name of 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea (CID 3555212) is 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea.

What is the SMILES notation for 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea?

The canonical SMILES for 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea is COc1ccc(OC)c(-c2cn3c(CCN(CC4CCCO4)C(=O)Nc4cccc5ccccc45)csc3n2)c1.

What is the InChIKey of 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea?

The InChIKey is IONGVNFELLDTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-37-23-12-13-29(38-2)26(17-23)28-19-35-22(20-40-31(35)33-28)14-15-34(18-24-9-6-16-39-24)30(36)32-27-11-5-8-21-7-3-4-10-25(21)27/h3-5,7-8,10-13,17,19-20,24H,6,9,14-16,18H2,1-2H3,(H,32,36).

What are the key properties of 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea?

1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea has a molecular weight of 556.69 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-naphthalen-1-yl-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 3555212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).