2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide

C44H61FN4O4S — CID 52953395

About 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide

2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide (PubChem CID 52953395) has the molecular formula C44H61FN4O4S and a molecular weight of 761.06 g/mol. Its IUPAC name is 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
• PubChem CID: 52953395
• Molecular Formula: C44H61FN4O4S
• Molecular Weight: 761.06 g/mol
• Exact Mass: 760.44
• IUPAC Name: 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
• SMILES: C[C@@H]1[C@@H](NC(=O)C2CCS(=O)(=O)N2Cc2cccc(CN(Cc3c(F)cccc3Oc3ccccc3)[C@H](CN(C)C)CC(C)(C)C)c2)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C44H61FN4O4S/c1-30-37-23-33(44(37,5)6)24-39(30)46-42(50)40-20-21-54(51,52)49(40)27-32-15-12-14-31(22-32)26-48(34(28-47(7)8)25-43(2,3)4)29-36-38(45)18-13-19-41(36)53-35-16-10-9-11-17-35/h9-19,22,30,33-34,37,39-40H,20-21,23-29H2,1-8H3,(H,46,50)/t30-,33+,34-,37-,39-,40?/m0/s1
• InChIKey: OAZSRJSXOUOFNC-LMHWFDTKSA-N
• XLogP: 8.08
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.06
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?

The IUPAC name of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide (CID 52953395) is 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide.

What is the SMILES notation for 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?

The canonical SMILES for 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)C2CCS(=O)(=O)N2Cc2cccc(CN(Cc3c(F)cccc3Oc3ccccc3)[C@H](CN(C)C)CC(C)(C)C)c2)C[C@H]2C[C@@H]1C2(C)C.

What is the InChIKey of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?

The InChIKey is OAZSRJSXOUOFNC-LMHWFDTKSA-N. The full InChI is InChI=1S/C44H61FN4O4S/c1-30-37-23-33(44(37,5)6)24-39(30)46-42(50)40-20-21-54(51,52)49(40)27-32-15-12-14-31(22-32)26-48(34(28-47(7)8)25-43(2,3)4)29-36-38(45)18-13-19-41(36)53-35-16-10-9-11-17-35/h9-19,22,30,33-34,37,39-40H,20-21,23-29H2,1-8H3,(H,46,50)/t30-,33+,34-,37-,39-,40?/m0/s1.

What are the key properties of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?

2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide has a molecular weight of 761.06 g/mol, XLogP of 8.08, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-fluoro-6-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 52953395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).