N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C25H20F3N5O3S — CID 88865817

About N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 88865817) has the molecular formula C25H20F3N5O3S and a molecular weight of 527.53 g/mol. Its IUPAC name is N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• PubChem CID: 88865817
• Molecular Formula: C25H20F3N5O3S
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.12
• IUPAC Name: N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• SMILES: Nc1c(Oc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
• InChI: InChI=1S/C25H20F3N5O3S/c26-25(27,28)14-6-8-15(9-7-14)30-23(35)31-16-2-1-3-17(12-16)36-19-11-10-18-21(20(19)29)37-24(32-18)33-22(34)13-4-5-13/h1-3,6-13H,4-5,29H2,(H2,30,31,35)(H,32,33,34)
• InChIKey: NAWKMCAZHTYGBY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 118.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 88865817) is N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is Nc1c(Oc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12.

What is the InChIKey of N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The InChIKey is NAWKMCAZHTYGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3S/c26-25(27,28)14-6-8-15(9-7-14)30-23(35)31-16-2-1-3-17(12-16)36-19-11-10-18-21(20(19)29)37-24(32-18)33-22(34)13-4-5-13/h1-3,6-13H,4-5,29H2,(H2,30,31,35)(H,32,33,34).

What are the key properties of N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 527.53 g/mol, XLogP of 6.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 88865817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).