methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate

C26H25ClFN5O2S2 — CID 163584045

About methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate

methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 163584045) has the molecular formula C26H25ClFN5O2S2 and a molecular weight of 558.10 g/mol. Its IUPAC name is methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate
• PubChem CID: 163584045
• Molecular Formula: C26H25ClFN5O2S2
• Molecular Weight: 558.10 g/mol
• Exact Mass: 557.11
• IUPAC Name: methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CC3CCN(Cc4nc(Cc5ccc(Cl)cc5F)cs4)CC3)n(C=S)c2n1
• InChI: InChI=1S/C26H25ClFN5O2S2/c1-35-26(34)22-5-4-21-25(31-22)33(15-36)23(30-21)10-16-6-8-32(9-7-16)13-24-29-19(14-37-24)11-17-2-3-18(27)12-20(17)28/h2-5,12,14-16H,6-11,13H2,1H3
• InChIKey: GJZFPBGLTOBKSP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 73.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.10
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate?

The IUPAC name of methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate (CID 163584045) is methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate.

What is the SMILES notation for methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate?

The canonical SMILES for methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2nc(CC3CCN(Cc4nc(Cc5ccc(Cl)cc5F)cs4)CC3)n(C=S)c2n1.

What is the InChIKey of methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate?

The InChIKey is GJZFPBGLTOBKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2S2/c1-35-26(34)22-5-4-21-25(31-22)33(15-36)23(30-21)10-16-6-8-32(9-7-16)13-24-29-19(14-37-24)11-17-2-3-18(27)12-20(17)28/h2-5,12,14-16H,6-11,13H2,1H3.

What are the key properties of methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate?

methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 558.10 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-methanethioylimidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 163584045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).