[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate

C35H46FN3O2S — CID 18686066

About [(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate

[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate (PubChem CID 18686066) has the molecular formula C35H46FN3O2S and a molecular weight of 591.84 g/mol. Its IUPAC name is [(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate.

Molecular Properties

• Compound Name: [(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate
• PubChem CID: 18686066
• Molecular Formula: C35H46FN3O2S
• Molecular Weight: 591.84 g/mol
• Exact Mass: 591.33
• IUPAC Name: [(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate
• SMILES: CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2C[C@H](OC(=O)CNC(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
• InChI: InChI=1S/C35H46FN3O2S/c1-5-31-34(42-32(38-31)18-24-10-7-6-8-11-24)25-14-16-39(17-15-25)23-27-20-29(41-33(40)22-37-35(2,3)4)21-30(27)26-12-9-13-28(36)19-26/h6-13,19,25,27,29-30,37H,5,14-18,20-23H2,1-4H3/t27-,29+,30-/m1/s1
• InChIKey: USPCUAITSXMUNF-CCNCKIRNSA-N
• XLogP: 7.11
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.84
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate?

The IUPAC name of [(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate (CID 18686066) is [(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate.

What is the SMILES notation for [(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate?

The canonical SMILES for [(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate is CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2C[C@H](OC(=O)CNC(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.

What is the InChIKey of [(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate?

The InChIKey is USPCUAITSXMUNF-CCNCKIRNSA-N. The full InChI is InChI=1S/C35H46FN3O2S/c1-5-31-34(42-32(38-31)18-24-10-7-6-8-11-24)25-14-16-39(17-15-25)23-27-20-29(41-33(40)22-37-35(2,3)4)21-30(27)26-12-9-13-28(36)19-26/h6-13,19,25,27,29-30,37H,5,14-18,20-23H2,1-4H3/t27-,29+,30-/m1/s1.

What are the key properties of [(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate?

[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate has a molecular weight of 591.84 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-(tert-butylamino)acetate is sourced from PubChem (CID 18686066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).