N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide

C36H41FN6O4S — CID 59190501

IUPACN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5csc(CO)n5)CC4)c3)cc2)C[C@H](C)N1
InChIInChI=1S/C36H41FN6O4S/c1-22-17-43(18-23(2)39-22)19-24-6-8-25(9-7-24)26-4-3-5-30(14-26)47-36-31(15-27(37)16-38-36)34(45)40-28-10-12-29(13-11-28)41-35(46)32-21-48-33(20-44)42-32/h3-9,14-16,21-23,28-29,39,44H,10-13,17-20H2,1-2H3,(H,40,45)(H,41,46)/t22-,23+,28?,29?
InChIKeySGFUDHJHEHBYDF-RJAVSUSUSA-N
MW672.83 g/mol
LogP5.28
Rot. Bonds10

About N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide

N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide (PubChem CID 59190501) has the molecular formula C36H41FN6O4S and a molecular weight of 672.83 g/mol. Its IUPAC name is N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
PubChem CID59190501
Molecular FormulaC36H41FN6O4S
Molecular Weight672.83 g/mol
Exact Mass672.29
IUPAC NameN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5csc(CO)n5)CC4)c3)cc2)C[C@H](C)N1
InChIInChI=1S/C36H41FN6O4S/c1-22-17-43(18-23(2)39-22)19-24-6-8-25(9-7-24)26-4-3-5-30(14-26)47-36-31(15-27(37)16-38-36)34(45)40-28-10-12-29(13-11-28)41-35(46)32-21-48-33(20-44)42-32/h3-9,14-16,21-23,28-29,39,44H,10-13,17-20H2,1-2H3,(H,40,45)(H,41,46)/t22-,23+,28?,29?
InChIKeySGFUDHJHEHBYDF-RJAVSUSUSA-N
XLogP5.28
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 59190438
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
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
N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59190483
N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
CID 59190485
N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59190527
N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59190528
N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 59190544
N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 90643914
2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
CID 90643915
(2S,4R)-N-[(2-{[5-(4-{[2,6-dimethoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)phenyl]methyl}piperazin-1-yl)pentyl]oxy}-4-(4-methyl-1,3-thiazol-5-yl)phenyl)methyl]-1-[(2S)-2-[(1-fluorocyclopropyl)formamido]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 138454768
N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59190405

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide (CID 59190501) is N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide is C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5csc(CO)n5)CC4)c3)cc2)C[C@H](C)N1.
What is the InChIKey of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is SGFUDHJHEHBYDF-RJAVSUSUSA-N. The full InChI is InChI=1S/C36H41FN6O4S/c1-22-17-43(18-23(2)39-22)19-24-6-8-25(9-7-24)26-4-3-5-30(14-26)47-36-31(15-27(37)16-38-36)34(45)40-28-10-12-29(13-11-28)41-35(46)32-21-48-33(20-44)42-32/h3-9,14-16,21-23,28-29,39,44H,10-13,17-20H2,1-2H3,(H,40,45)(H,41,46)/t22-,23+,28?,29?.
What are the key properties of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 672.83 g/mol, XLogP of 5.28, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59190501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).