N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

C32H34FN5O3S — CID 59190527

About N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 59190527) has the molecular formula C32H34FN5O3S and a molecular weight of 587.72 g/mol. Its IUPAC name is N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 59190527
• Molecular Formula: C32H34FN5O3S
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.24
• IUPAC Name: N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN(C)C)cc4)c3)CC2)cs1
• InChI: InChI=1S/C32H34FN5O3S/c1-20-35-29(19-42-20)31(40)37-26-13-11-25(12-14-26)36-30(39)28-16-24(33)17-34-32(28)41-27-6-4-5-23(15-27)22-9-7-21(8-10-22)18-38(2)3/h4-10,15-17,19,25-26H,11-14,18H2,1-3H3,(H,36,39)(H,37,40)
• InChIKey: XICMKLUOIJBVLJ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 59190527) is N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN(C)C)cc4)c3)CC2)cs1.

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

The InChIKey is XICMKLUOIJBVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O3S/c1-20-35-29(19-42-20)31(40)37-26-13-11-25(12-14-26)36-30(39)28-16-24(33)17-34-32(28)41-27-6-4-5-23(15-27)22-9-7-21(8-10-22)18-38(2)3/h4-10,15-17,19,25-26H,11-14,18H2,1-3H3,(H,36,39)(H,37,40).

What are the key properties of N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?

N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 587.72 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59190527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).