N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

C35H38FN5O5S — CID 59190446

About N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 59190446) has the molecular formula C35H38FN5O5S and a molecular weight of 659.78 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 59190446
• Molecular Formula: C35H38FN5O5S
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.26
• IUPAC Name: N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCCOCC4)c3)CC2)cs1
• InChI: InChI=1S/C35H38FN5O5S/c1-22-38-32(21-47-22)34(44)40-27-8-6-26(7-9-27)39-33(43)31-18-25(36)19-37-35(31)46-29-5-2-4-23(17-29)30-11-10-28(42)16-24(30)20-41-12-3-14-45-15-13-41/h2,4-5,10-11,16-19,21,26-27,42H,3,6-9,12-15,20H2,1H3,(H,39,43)(H,40,44)
• InChIKey: AUNBWLAPOMPOPZ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 59190446) is N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCCOCC4)c3)CC2)cs1.

What is the InChIKey of N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is AUNBWLAPOMPOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O5S/c1-22-38-32(21-47-22)34(44)40-27-8-6-26(7-9-27)39-33(43)31-18-25(36)19-37-35(31)46-29-5-2-4-23(17-29)30-11-10-28(42)16-24(30)20-41-12-3-14-45-15-13-41/h2,4-5,10-11,16-19,21,26-27,42H,3,6-9,12-15,20H2,1H3,(H,39,43)(H,40,44).

What are the key properties of N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?

N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 659.78 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59190446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).