(4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone

C33H39N5O2S — CID 58727957

About (4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone

(4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (PubChem CID 58727957) has the molecular formula C33H39N5O2S and a molecular weight of 569.78 g/mol. Its IUPAC name is (4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
• PubChem CID: 58727957
• Molecular Formula: C33H39N5O2S
• Molecular Weight: 569.78 g/mol
• Exact Mass: 569.28
• IUPAC Name: (4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
• SMILES: Cc1snc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1O
• InChI: InChI=1S/C33H39N5O2S/c1-22-31(39)30(35-41-22)32(40)36-17-14-33(15-18-36,24-8-4-3-5-9-24)16-19-37-25-12-13-26(37)21-27(20-25)38-23(2)34-28-10-6-7-11-29(28)38/h3-11,25-27,39H,12-21H2,1-2H3/t25-,26+,27?
• InChIKey: FIHDFDIOGWAANG-ZVBBVAIHSA-N
• XLogP: 6.25
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.78
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?

The IUPAC name of (4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (CID 58727957) is (4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone.

What is the SMILES notation for (4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?

The canonical SMILES for (4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is Cc1snc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1O.

What is the InChIKey of (4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?

The InChIKey is FIHDFDIOGWAANG-ZVBBVAIHSA-N. The full InChI is InChI=1S/C33H39N5O2S/c1-22-31(39)30(35-41-22)32(40)36-17-14-33(15-18-36,24-8-4-3-5-9-24)16-19-37-25-12-13-26(37)21-27(20-25)38-23(2)34-28-10-6-7-11-29(28)38/h3-11,25-27,39H,12-21H2,1-2H3/t25-,26+,27?.

What are the key properties of (4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?

(4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone has a molecular weight of 569.78 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxy-5-methyl-1,2-thiazol-3-yl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 58727957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).