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

C38H43FN6O4S — CID 163598218

IUPACN-[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
SMILESCc1nc(C(=O)NC2CCC3(CC2)CC3NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)c(CN4C[C@@H](C)N[C@@H](C)C4)c3)c2)cs1
InChIInChI=1S/C38H43FN6O4S/c1-22-18-45(19-23(2)41-22)20-27-13-26(7-8-33(27)46)25-5-4-6-30(14-25)49-37-31(15-28(39)17-40-37)35(47)44-34-16-38(34)11-9-29(10-12-38)43-36(48)32-21-50-24(3)42-32/h4-8,13-15,17,21-23,29,34,41,46H,9-12,16,18-20H2,1-3H3,(H,43,48)(H,44,47)/t22-,23+,29?,34?,38?
InChIKeyGVHYJPFZVVQRHY-AWCYEXCDSA-N
MW698.87 g/mol
LogP6.19
Rot. Bonds9

About 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

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 (PubChem CID 163598218) has the molecular formula C38H43FN6O4S and a molecular weight of 698.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID163598218
Molecular FormulaC38H43FN6O4S
Molecular Weight698.87 g/mol
Exact Mass698.31
IUPAC NameN-[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
SMILESCc1nc(C(=O)NC2CCC3(CC2)CC3NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)c(CN4C[C@@H](C)N[C@@H](C)C4)c3)c2)cs1
InChIInChI=1S/C38H43FN6O4S/c1-22-18-45(19-23(2)41-22)20-27-13-26(7-8-33(27)46)25-5-4-6-30(14-25)49-37-31(15-28(39)17-40-37)35(47)44-34-16-38(34)11-9-29(10-12-38)43-36(48)32-21-50-24(3)42-32/h4-8,13-15,17,21-23,29,34,41,46H,9-12,16,18-20H2,1-3H3,(H,43,48)(H,44,47)/t22-,23+,29?,34?,38?
InChIKeyGVHYJPFZVVQRHY-AWCYEXCDSA-N
XLogP6.19
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C(=O)NC2CCC3(CC2)CC3NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)c(CN4C[C@@H](C)N[C@@H](C)C4)c3)c2)cs1.
What is the InChIKey of 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?
The InChIKey is GVHYJPFZVVQRHY-AWCYEXCDSA-N. The full InChI is InChI=1S/C38H43FN6O4S/c1-22-18-45(19-23(2)41-22)20-27-13-26(7-8-33(27)46)25-5-4-6-30(14-25)49-37-31(15-28(39)17-40-37)35(47)44-34-16-38(34)11-9-29(10-12-38)43-36(48)32-21-50-24(3)42-32/h4-8,13-15,17,21-23,29,34,41,46H,9-12,16,18-20H2,1-3H3,(H,43,48)(H,44,47)/t22-,23+,29?,34?,38?.
What are the key properties of 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?
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 has a molecular weight of 698.87 g/mol, XLogP of 6.19, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163598218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).