1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea

C32H26F3N6O3S+ — CID 162545913

About 1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea

1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 162545913) has the molecular formula C32H26F3N6O3S+ and a molecular weight of 631.66 g/mol. Its IUPAC name is 1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 162545913
• Molecular Formula: C32H26F3N6O3S+
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.17
• IUPAC Name: 1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
• SMILES: C[s+]1c(-c2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4-c4cccnc4)cn3)cc2)cnc1N1CCCC1=O
• InChI: InChI=1S/C32H25F3N6O3S/c1-45-27(19-38-31(45)41-15-3-5-29(41)42)20-6-10-24(11-7-20)44-28-13-9-23(18-37-28)39-30(43)40-26-16-22(32(33,34)35)8-12-25(26)21-4-2-14-36-17-21/h2,4,6-14,16-19H,3,5,15H2,1H3,(H-,39,40,43)/p+1
• InChIKey: GNDKGMVVBVMUBQ-UHFFFAOYSA-O
• XLogP: 8.07
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.66
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (CID 162545913) is 1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is C[s+]1c(-c2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4-c4cccnc4)cn3)cc2)cnc1N1CCCC1=O.

What is the InChIKey of 1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?

The InChIKey is GNDKGMVVBVMUBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H25F3N6O3S/c1-45-27(19-38-31(45)41-15-3-5-29(41)42)20-6-10-24(11-7-20)44-28-13-9-23(18-37-28)39-30(43)40-26-16-22(32(33,34)35)8-12-25(26)21-4-2-14-36-17-21/h2,4,6-14,16-19H,3,5,15H2,1H3,(H-,39,40,43)/p+1.

What are the key properties of 1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?

1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 631.66 g/mol, XLogP of 8.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162545913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).