methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate

C28H25FN4O3S — CID 178135601

About methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate (PubChem CID 178135601) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 178135601
• Molecular Formula: C28H25FN4O3S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.16
• IUPAC Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)sc2c1
• InChI: InChI=1S/C28H25FN4O3S/c1-35-28(34)20-7-8-24-25(14-20)37-27(32-24)16-33-11-9-19(10-12-33)23-3-2-4-26(31-23)36-17-21-6-5-18(15-30)13-22(21)29/h2-8,13-14,19H,9-12,16-17H2,1H3
• InChIKey: QDGQUOCYAGTRQN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 88.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate (CID 178135601) is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)sc2c1.

What is the InChIKey of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate?

The InChIKey is QDGQUOCYAGTRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-35-28(34)20-7-8-24-25(14-20)37-27(32-24)16-33-11-9-19(10-12-33)23-3-2-4-26(31-23)36-17-21-6-5-18(15-30)13-22(21)29/h2-8,13-14,19H,9-12,16-17H2,1H3.

What are the key properties of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate?

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 178135601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).