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

C35H42FN5O4S — CID 70240068

About N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-4,5-dihydro-1,3-thiazole-4-carboxamide

N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-4,5-dihydro-1,3-thiazole-4-carboxamide (PubChem CID 70240068) has the molecular formula C35H42FN5O4S and a molecular weight of 647.82 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-4,5-dihydro-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-4,5-dihydro-1,3-thiazole-4-carboxamide
• PubChem CID: 70240068
• Molecular Formula: C35H42FN5O4S
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.29
• IUPAC Name: N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-4,5-dihydro-1,3-thiazole-4-carboxamide
• SMILES: CC1=NC(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCNCCCO)cc4)c3)CC2)CS1
• InChI: InChI=1S/C35H42FN5O4S/c1-23-39-32(22-46-23)34(44)41-29-14-12-28(13-15-29)40-33(43)31-20-27(36)21-38-35(31)45-30-7-2-6-26(19-30)25-10-8-24(9-11-25)5-3-16-37-17-4-18-42/h2,6-11,19-21,28-29,32,37,42H,3-5,12-18,22H2,1H3,(H,40,43)(H,41,44)
• InChIKey: TUFQVPQGKGVBKW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 124.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-4,5-dihydro-1,3-thiazole-4-carboxamide (CID 70240068) is N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-4,5-dihydro-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-4,5-dihydro-1,3-thiazole-4-carboxamide is CC1=NC(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCNCCCO)cc4)c3)CC2)CS1.

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

The InChIKey is TUFQVPQGKGVBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN5O4S/c1-23-39-32(22-46-23)34(44)41-29-14-12-28(13-15-29)40-33(43)31-20-27(36)21-38-35(31)45-30-7-2-6-26(19-30)25-10-8-24(9-11-25)5-3-16-37-17-4-18-42/h2,6-11,19-21,28-29,32,37,42H,3-5,12-18,22H2,1H3,(H,40,43)(H,41,44).

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

N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-4,5-dihydro-1,3-thiazole-4-carboxamide has a molecular weight of 647.82 g/mol, XLogP of 5.28, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-4,5-dihydro-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70240068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).