1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea

C27H30FN5O2S — CID 162653239

About 1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea

1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 162653239) has the molecular formula C27H30FN5O2S and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
• PubChem CID: 162653239
• Molecular Formula: C27H30FN5O2S
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.21
• IUPAC Name: 1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
• SMILES: CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
• InChI: InChI=1S/C27H30FN5O2S/c1-2-33-16-24(31-27(35)29-14-18-3-6-20(28)7-4-18)23-13-19(5-8-25(23)33)26-30-21(17-36-26)15-32-11-9-22(34)10-12-32/h3-8,13,16-17,22,34H,2,9-12,14-15H2,1H3,(H2,29,31,35)
• InChIKey: VSHBFJHTPOQFAD-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 82.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea?

The IUPAC name of 1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea (CID 162653239) is 1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea.

What is the SMILES notation for 1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea?

The canonical SMILES for 1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea is CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21.

What is the InChIKey of 1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea?

The InChIKey is VSHBFJHTPOQFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2S/c1-2-33-16-24(31-27(35)29-14-18-3-6-20(28)7-4-18)23-13-19(5-8-25(23)33)26-30-21(17-36-26)15-32-11-9-22(34)10-12-32/h3-8,13,16-17,22,34H,2,9-12,14-15H2,1H3,(H2,29,31,35).

What are the key properties of 1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea?

1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 507.64 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 162653239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).