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

C36H41FN6O4S — CID 59190495

IUPACN-[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
SMILESCc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CN5C[C@@H](C)N[C@@H](C)C5)c4O)c3)CC2)cs1
InChIInChI=1S/C36H41FN6O4S/c1-21-17-43(18-22(2)39-21)19-25-7-5-9-30(33(25)44)24-6-4-8-29(14-24)47-36-31(15-26(37)16-38-36)34(45)41-27-10-12-28(13-11-27)42-35(46)32-20-48-23(3)40-32/h4-9,14-16,20-22,27-28,39,44H,10-13,17-19H2,1-3H3,(H,41,45)(H,42,46)/t21-,22+,27?,28?
InChIKeyXHHHIGCNSQLZAV-LDCALFFHSA-N
MW672.83 g/mol
LogP5.80
Rot. Bonds9

About 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

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 (PubChem CID 59190495) has the molecular formula C36H41FN6O4S and a molecular weight of 672.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID59190495
Molecular FormulaC36H41FN6O4S
Molecular Weight672.83 g/mol
Exact Mass672.29
IUPAC NameN-[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
SMILESCc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CN5C[C@@H](C)N[C@@H](C)C5)c4O)c3)CC2)cs1
InChIInChI=1S/C36H41FN6O4S/c1-21-17-43(18-22(2)39-21)19-25-7-5-9-30(33(25)44)24-6-4-8-29(14-24)47-36-31(15-26(37)16-38-36)34(45)41-27-10-12-28(13-11-27)42-35(46)32-20-48-23(3)40-32/h4-9,14-16,20-22,27-28,39,44H,10-13,17-19H2,1-3H3,(H,41,45)(H,42,46)/t21-,22+,27?,28?
InChIKeyXHHHIGCNSQLZAV-LDCALFFHSA-N
XLogP5.80
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CN5C[C@@H](C)N[C@@H](C)C5)c4O)c3)CC2)cs1.
What is the InChIKey of 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?
The InChIKey is XHHHIGCNSQLZAV-LDCALFFHSA-N. The full InChI is InChI=1S/C36H41FN6O4S/c1-21-17-43(18-22(2)39-21)19-25-7-5-9-30(33(25)44)24-6-4-8-29(14-24)47-36-31(15-26(37)16-38-36)34(45)41-27-10-12-28(13-11-27)42-35(46)32-20-48-23(3)40-32/h4-9,14-16,20-22,27-28,39,44H,10-13,17-19H2,1-3H3,(H,41,45)(H,42,46)/t21-,22+,27?,28?.
What are the key properties of 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?
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 has a molecular weight of 672.83 g/mol, XLogP of 5.80, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59190495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).