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

C35H38FN5O4S — CID 59190469

About N-[4-[[5-fluoro-2-[3-[4-(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-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 59190469) has the molecular formula C35H38FN5O4S and a molecular weight of 643.79 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-(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-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 59190469
• Molecular Formula: C35H38FN5O4S
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.26
• IUPAC Name: N-[4-[[5-fluoro-2-[3-[4-(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(CN5CCCOCC5)cc4)c3)CC2)cs1
• InChI: InChI=1S/C35H38FN5O4S/c1-23-38-32(22-46-23)34(43)40-29-12-10-28(11-13-29)39-33(42)31-19-27(36)20-37-35(31)45-30-5-2-4-26(18-30)25-8-6-24(7-9-25)21-41-14-3-16-44-17-15-41/h2,4-9,18-20,22,28-29H,3,10-17,21H2,1H3,(H,39,42)(H,40,43)
• InChIKey: MCAYEGAYJGQRAY-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-[3-[4-(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-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 59190469) is N-[4-[[5-fluoro-2-[3-[4-(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-(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-(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(CN5CCCOCC5)cc4)c3)CC2)cs1.

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

The InChIKey is MCAYEGAYJGQRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O4S/c1-23-38-32(22-46-23)34(43)40-29-12-10-28(11-13-29)39-33(42)31-19-27(36)20-37-35(31)45-30-5-2-4-26(18-30)25-8-6-24(7-9-25)21-41-14-3-16-44-17-15-41/h2,4-9,18-20,22,28-29H,3,10-17,21H2,1H3,(H,39,42)(H,40,43).

What are the key properties of N-[4-[[5-fluoro-2-[3-[4-(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-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 643.79 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-fluoro-2-[3-[4-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59190469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).