1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

C22H28N4O4S — CID 90529385

About 1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (PubChem CID 90529385) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
• PubChem CID: 90529385
• Molecular Formula: C22H28N4O4S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.18
• IUPAC Name: 1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
• SMILES: COc1ccc(CC(=O)N2CCc3nc(NC(=O)NC4CCCC4)sc3C2)cc1OC
• InChI: InChI=1S/C22H28N4O4S/c1-29-17-8-7-14(11-18(17)30-2)12-20(27)26-10-9-16-19(13-26)31-22(24-16)25-21(28)23-15-5-3-4-6-15/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3,(H2,23,24,25,28)
• InChIKey: CYQFZAXSKUKMDB-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

The IUPAC name of 1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (CID 90529385) is 1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

The canonical SMILES for 1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is COc1ccc(CC(=O)N2CCc3nc(NC(=O)NC4CCCC4)sc3C2)cc1OC.

What is the InChIKey of 1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

The InChIKey is CYQFZAXSKUKMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-29-17-8-7-14(11-18(17)30-2)12-20(27)26-10-9-16-19(13-26)31-22(24-16)25-21(28)23-15-5-3-4-6-15/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3,(H2,23,24,25,28).

What are the key properties of 1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea has a molecular weight of 444.56 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[5-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is sourced from PubChem (CID 90529385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).