2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol

C27H33Cl2FN4OS — CID 172596916

About 2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol

2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol (PubChem CID 172596916) has the molecular formula C27H33Cl2FN4OS and a molecular weight of 551.56 g/mol. Its IUPAC name is 2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol
• PubChem CID: 172596916
• Molecular Formula: C27H33Cl2FN4OS
• Molecular Weight: 551.56 g/mol
• Exact Mass: 550.17
• IUPAC Name: 2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol
• SMILES: CC1CC[C@H](C2CN(c3nc4ccc(F)c(N[C@H](C)c5ccc(Cl)cc5Cl)c4s3)C2)C(C)N1CCO
• InChI: InChI=1S/C27H33Cl2FN4OS/c1-15-4-6-21(17(3)34(15)10-11-35)18-13-33(14-18)27-32-24-9-8-23(30)25(26(24)36-27)31-16(2)20-7-5-19(28)12-22(20)29/h5,7-9,12,15-18,21,31,35H,4,6,10-11,13-14H2,1-3H3/t15?,16-,17?,21+/m1/s1
• InChIKey: GZZHSYMDMBVEFX-LIFAGWGASA-N
• XLogP: 6.83
• TPSA: 51.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol?

The IUPAC name of 2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol (CID 172596916) is 2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol.

What is the SMILES notation for 2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol?

The canonical SMILES for 2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol is CC1CC[C@H](C2CN(c3nc4ccc(F)c(N[C@H](C)c5ccc(Cl)cc5Cl)c4s3)C2)C(C)N1CCO.

What is the InChIKey of 2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol?

The InChIKey is GZZHSYMDMBVEFX-LIFAGWGASA-N. The full InChI is InChI=1S/C27H33Cl2FN4OS/c1-15-4-6-21(17(3)34(15)10-11-35)18-13-33(14-18)27-32-24-9-8-23(30)25(26(24)36-27)31-16(2)20-7-5-19(28)12-22(20)29/h5,7-9,12,15-18,21,31,35H,4,6,10-11,13-14H2,1-3H3/t15?,16-,17?,21+/m1/s1.

What are the key properties of 2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol?

2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol has a molecular weight of 551.56 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-fluoro-1,3-benzothiazol-2-yl]azetidin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol is sourced from PubChem (CID 172596916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).