N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine

C29H28F4N4O4S — CID 134415282

About N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine

N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine (PubChem CID 134415282) has the molecular formula C29H28F4N4O4S and a molecular weight of 604.63 g/mol. Its IUPAC name is N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine
• PubChem CID: 134415282
• Molecular Formula: C29H28F4N4O4S
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.18
• IUPAC Name: N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine
• SMILES: COC1OC1c1cc(F)c2nc(N3CCC(NCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)sc2c1
• InChI: InChI=1S/C29H28F4N4O4S/c1-38-27-26(39-27)16-12-20(30)24-22(13-16)42-28(35-24)37-10-8-17(9-11-37)34-14-19-23(36-41-25(19)15-6-7-15)18-4-2-3-5-21(18)40-29(31,32)33/h2-5,12-13,15,17,26-27,34H,6-11,14H2,1H3
• InChIKey: POUQNVZWLPJTFA-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 85.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine?

The IUPAC name of N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine (CID 134415282) is N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine.

What is the SMILES notation for N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine?

The canonical SMILES for N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine is COC1OC1c1cc(F)c2nc(N3CCC(NCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)sc2c1.

What is the InChIKey of N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine?

The InChIKey is POUQNVZWLPJTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O4S/c1-38-27-26(39-27)16-12-20(30)24-22(13-16)42-28(35-24)37-10-8-17(9-11-37)34-14-19-23(36-41-25(19)15-6-7-15)18-4-2-3-5-21(18)40-29(31,32)33/h2-5,12-13,15,17,26-27,34H,6-11,14H2,1H3.

What are the key properties of N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine?

N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine has a molecular weight of 604.63 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-1-[4-fluoro-6-(3-methoxyoxiran-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-amine is sourced from PubChem (CID 134415282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).