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

C36H39FN6O5S — CID 59190542

IUPACN-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCC(=O)N1CCN(Cc2cc(O)ccc2-c2cccc(Oc3ncc(F)cc3C(=O)NC3CCC(NC(=O)c4csc(C)n4)CC3)c2)CC1
InChIInChI=1S/C36H39FN6O5S/c1-22-39-33(21-49-22)35(47)41-28-8-6-27(7-9-28)40-34(46)32-18-26(37)19-38-36(32)48-30-5-3-4-24(17-30)31-11-10-29(45)16-25(31)20-42-12-14-43(15-13-42)23(2)44/h3-5,10-11,16-19,21,27-28,45H,6-9,12-15,20H2,1-2H3,(H,40,46)(H,41,47)
InChIKeyTXUJNAOZLXSOMQ-UHFFFAOYSA-N
MW686.81 g/mol
LogP5.29
Rot. Bonds9

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

N-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 59190542) has the molecular formula C36H39FN6O5S and a molecular weight of 686.81 g/mol. Its IUPAC name is N-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID59190542
Molecular FormulaC36H39FN6O5S
Molecular Weight686.81 g/mol
Exact Mass686.27
IUPAC NameN-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCC(=O)N1CCN(Cc2cc(O)ccc2-c2cccc(Oc3ncc(F)cc3C(=O)NC3CCC(NC(=O)c4csc(C)n4)CC3)c2)CC1
InChIInChI=1S/C36H39FN6O5S/c1-22-39-33(21-49-22)35(47)41-28-8-6-27(7-9-28)40-34(46)32-18-26(37)19-38-36(32)48-30-5-3-4-24(17-30)31-11-10-29(45)16-25(31)20-42-12-14-43(15-13-42)23(2)44/h3-5,10-11,16-19,21,27-28,45H,6-9,12-15,20H2,1-2H3,(H,40,46)(H,41,47)
InChIKeyTXUJNAOZLXSOMQ-UHFFFAOYSA-N
XLogP5.29
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59190495
5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide
CID 59190465
N-[4-[[5-fluoro-2-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59190508
5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(5-hydroxypyridine-3-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
CID 90643910
N-[4-[[5-fluoro-2-[3-(3-formyl-4-hydroxyphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 87492853
4-ethyl-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methyl-3,4-dihydro-2H-azepine-7-carboxamide
CID 163470026
N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 90643909
[4-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
CID 68546013
N-[2-[[2-[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]spiro[2.5]octan-6-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 163598218
2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide
CID 143900868
N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 143900870
[4-[3-[[3-[[4-[(1,5-dimethylpyrazol-3-yl)-methylamino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate
CID 68544732

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 59190542) is N-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is CC(=O)N1CCN(Cc2cc(O)ccc2-c2cccc(Oc3ncc(F)cc3C(=O)NC3CCC(NC(=O)c4csc(C)n4)CC3)c2)CC1.
What is the InChIKey of N-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is TXUJNAOZLXSOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O5S/c1-22-39-33(21-49-22)35(47)41-28-8-6-27(7-9-28)40-34(46)32-18-26(37)19-38-36(32)48-30-5-3-4-24(17-30)31-11-10-29(45)16-25(31)20-42-12-14-43(15-13-42)23(2)44/h3-5,10-11,16-19,21,27-28,45H,6-9,12-15,20H2,1-2H3,(H,40,46)(H,41,47).
What are the key properties of N-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 686.81 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-[2-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59190542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).