3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one

C23H24F2N2O2S — CID 143823839

About 3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one

3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one (PubChem CID 143823839) has the molecular formula C23H24F2N2O2S and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one
• PubChem CID: 143823839
• Molecular Formula: C23H24F2N2O2S
• Molecular Weight: 430.52 g/mol
• Exact Mass: 430.15
• IUPAC Name: 3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one
• SMILES: COc1ccc(C)cc1C(=O)CCC1CC[C@@H](Nc2nc3cc(F)cc(F)c3s2)C1
• InChI: InChI=1S/C23H24F2N2O2S/c1-13-3-8-21(29-2)17(9-13)20(28)7-5-14-4-6-16(10-14)26-23-27-19-12-15(24)11-18(25)22(19)30-23/h3,8-9,11-12,14,16H,4-7,10H2,1-2H3,(H,26,27)/t14?,16-/m1/s1
• InChIKey: RAVRTLDMJOTZGQ-BZSJEYESSA-N
• XLogP: 6.14
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.52
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one?

The IUPAC name of 3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one (CID 143823839) is 3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one.

What is the SMILES notation for 3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one?

The canonical SMILES for 3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one is COc1ccc(C)cc1C(=O)CCC1CC[C@@H](Nc2nc3cc(F)cc(F)c3s2)C1.

What is the InChIKey of 3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one?

The InChIKey is RAVRTLDMJOTZGQ-BZSJEYESSA-N. The full InChI is InChI=1S/C23H24F2N2O2S/c1-13-3-8-21(29-2)17(9-13)20(28)7-5-14-4-6-16(10-14)26-23-27-19-12-15(24)11-18(25)22(19)30-23/h3,8-9,11-12,14,16H,4-7,10H2,1-2H3,(H,26,27)/t14?,16-/m1/s1.

What are the key properties of 3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one?

3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one has a molecular weight of 430.52 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-1-(2-methoxy-5-methylphenyl)propan-1-one is sourced from PubChem (CID 143823839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).