[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone

C21H21FN2O2S — CID 143823679

About [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone

[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone (PubChem CID 143823679) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone
• PubChem CID: 143823679
• Molecular Formula: C21H21FN2O2S
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.13
• IUPAC Name: [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone
• SMILES: COc1ccc(C)cc1C(=O)C1CC[C@@H](Nc2nc3ccc(F)cc3s2)C1
• InChI: InChI=1S/C21H21FN2O2S/c1-12-3-8-18(26-2)16(9-12)20(25)13-4-6-15(10-13)23-21-24-17-7-5-14(22)11-19(17)27-21/h3,5,7-9,11,13,15H,4,6,10H2,1-2H3,(H,23,24)/t13?,15-/m1/s1
• InChIKey: LBVZPNPVHJMARU-AWKYBWMHSA-N
• XLogP: 5.22
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone?

The IUPAC name of [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone (CID 143823679) is [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone.

What is the SMILES notation for [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone?

The canonical SMILES for [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone is COc1ccc(C)cc1C(=O)C1CC[C@@H](Nc2nc3ccc(F)cc3s2)C1.

What is the InChIKey of [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone?

The InChIKey is LBVZPNPVHJMARU-AWKYBWMHSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-12-3-8-18(26-2)16(9-12)20(25)13-4-6-15(10-13)23-21-24-17-7-5-14(22)11-19(17)27-21/h3,5,7-9,11,13,15H,4,6,10H2,1-2H3,(H,23,24)/t13?,15-/m1/s1.

What are the key properties of [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone?

[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone has a molecular weight of 384.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-(2-methoxy-5-methylphenyl)methanone is sourced from PubChem (CID 143823679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).