1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea

C21H19F3N6O2S — CID 55836843

About 1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea

1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 55836843) has the molecular formula C21H19F3N6O2S and a molecular weight of 476.48 g/mol. Its IUPAC name is 1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea
• PubChem CID: 55836843
• Molecular Formula: C21H19F3N6O2S
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.12
• IUPAC Name: 1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea
• SMILES: O=C(Nc1nnc(-c2ccccn2)s1)NC(CN1CCCC1=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H19F3N6O2S/c22-21(23,24)14-6-3-5-13(11-14)16(12-30-10-4-8-17(30)31)26-19(32)27-20-29-28-18(33-20)15-7-1-2-9-25-15/h1-3,5-7,9,11,16H,4,8,10,12H2,(H2,26,27,29,32)
• InChIKey: WTCYYRJQCGMGNL-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?

The IUPAC name of 1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 55836843) is 1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea.

What is the SMILES notation for 1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?

The canonical SMILES for 1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea is O=C(Nc1nnc(-c2ccccn2)s1)NC(CN1CCCC1=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?

The InChIKey is WTCYYRJQCGMGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2S/c22-21(23,24)14-6-3-5-13(11-14)16(12-30-10-4-8-17(30)31)26-19(32)27-20-29-28-18(33-20)15-7-1-2-9-25-15/h1-3,5-7,9,11,16H,4,8,10,12H2,(H2,26,27,29,32).

What are the key properties of 1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?

1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 476.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 55836843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).