3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide

C21H25F4N3O3S — CID 139369190

About 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide

3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide (PubChem CID 139369190) has the molecular formula C21H25F4N3O3S and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide
• PubChem CID: 139369190
• Molecular Formula: C21H25F4N3O3S
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.16
• IUPAC Name: 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide
• SMILES: O=C(NC1CCC(NC(CO)C(F)(F)F)CC1)C1CC(Oc2cc(F)cc3scnc23)C1
• InChI: InChI=1S/C21H25F4N3O3S/c22-12-7-16(19-17(8-12)32-10-26-19)31-15-5-11(6-15)20(30)28-14-3-1-13(2-4-14)27-18(9-29)21(23,24)25/h7-8,10-11,13-15,18,27,29H,1-6,9H2,(H,28,30)
• InChIKey: JAEWLSCIYPOIEW-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 83.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide?

The IUPAC name of 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide (CID 139369190) is 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide is O=C(NC1CCC(NC(CO)C(F)(F)F)CC1)C1CC(Oc2cc(F)cc3scnc23)C1.

What is the InChIKey of 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide?

The InChIKey is JAEWLSCIYPOIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O3S/c22-12-7-16(19-17(8-12)32-10-26-19)31-15-5-11(6-15)20(30)28-14-3-1-13(2-4-14)27-18(9-29)21(23,24)25/h7-8,10-11,13-15,18,27,29H,1-6,9H2,(H,28,30).

What are the key properties of 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide?

3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 139369190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).