2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate

C31H33FN6O4S2 — CID 59321357

About 2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate

2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 59321357) has the molecular formula C31H33FN6O4S2 and a molecular weight of 636.78 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate
• PubChem CID: 59321357
• Molecular Formula: C31H33FN6O4S2
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.20
• IUPAC Name: 2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate
• SMILES: COCCOC(=O)N1CCC(CNC(=O)c2nccc(Sc3cnc(Nc4cc(C)ccn4)s3)c2F)(c2ccccc2)CC1
• InChI: InChI=1S/C31H33FN6O4S2/c1-21-8-12-33-24(18-21)37-29-35-19-25(44-29)43-23-9-13-34-27(26(23)32)28(39)36-20-31(22-6-4-3-5-7-22)10-14-38(15-11-31)30(40)42-17-16-41-2/h3-9,12-13,18-19H,10-11,14-17,20H2,1-2H3,(H,36,39)(H,33,35,37)
• InChIKey: SPFJRLURCHMTBP-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate?

The IUPAC name of 2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate (CID 59321357) is 2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate.

What is the SMILES notation for 2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate?

The canonical SMILES for 2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate is COCCOC(=O)N1CCC(CNC(=O)c2nccc(Sc3cnc(Nc4cc(C)ccn4)s3)c2F)(c2ccccc2)CC1.

What is the InChIKey of 2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate?

The InChIKey is SPFJRLURCHMTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O4S2/c1-21-8-12-33-24(18-21)37-29-35-19-25(44-29)43-23-9-13-34-27(26(23)32)28(39)36-20-31(22-6-4-3-5-7-22)10-14-38(15-11-31)30(40)42-17-16-41-2/h3-9,12-13,18-19H,10-11,14-17,20H2,1-2H3,(H,36,39)(H,33,35,37).

What are the key properties of 2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate?

2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 636.78 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 59321357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).