4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid

C24H23N5O5S — CID 156682681

IUPAC4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid
SMILESCOc1nc(OC2CC3(CC(NC(=O)c4cnn(-c5ccc(C#N)cc5)c4C)C3)C2)c(C(=O)O)s1
InChIInChI=1S/C24H23N5O5S/c1-13-18(12-26-29(13)16-5-3-14(11-25)4-6-16)20(30)27-15-7-24(8-15)9-17(10-24)34-21-19(22(31)32)35-23(28-21)33-2/h3-6,12,15,17H,7-10H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyJBSNOIMRENPASM-UHFFFAOYSA-N
MW493.55 g/mol
LogP3.34
Rot. Bonds7

About 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid

4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid (PubChem CID 156682681) has the molecular formula C24H23N5O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid
PubChem CID156682681
Molecular FormulaC24H23N5O5S
Molecular Weight493.55 g/mol
Exact Mass493.14
IUPAC Name4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid
SMILESCOc1nc(OC2CC3(CC(NC(=O)c4cnn(-c5ccc(C#N)cc5)c4C)C3)C2)c(C(=O)O)s1
InChIInChI=1S/C24H23N5O5S/c1-13-18(12-26-29(13)16-5-3-14(11-25)4-6-16)20(30)27-15-7-24(8-15)9-17(10-24)34-21-19(22(31)32)35-23(28-21)33-2/h3-6,12,15,17H,7-10H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyJBSNOIMRENPASM-UHFFFAOYSA-N
XLogP3.34
TPSA139.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid
CID 159286450
4-[4-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclohexyl]oxy-2-methoxy-1,3-thiazole-5-carboxamide
CID 166696355
2-[6-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
CID 137406315
1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide
CID 156544980
N'-[2-(4-cyanophenoxy)acetyl]-5-methyl-1-phenylpyrazole-4-carbohydrazide
CID 25395657
1-(4-fluorophenyl)-5-methyl-N-piperidin-4-ylpyrazole-4-carboxamide
CID 119387105
1-(4-fluorophenyl)-5-methyl-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119387104
5-methyl-1-phenyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 119427580
1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide
CID 31942281
1-(4-bromophenyl)-5-methyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119451537
cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678653
tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 52731132

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid (CID 156682681) is 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid is COc1nc(OC2CC3(CC(NC(=O)c4cnn(-c5ccc(C#N)cc5)c4C)C3)C2)c(C(=O)O)s1.
What is the InChIKey of 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid?
The InChIKey is JBSNOIMRENPASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S/c1-13-18(12-26-29(13)16-5-3-14(11-25)4-6-16)20(30)27-15-7-24(8-15)9-17(10-24)34-21-19(22(31)32)35-23(28-21)33-2/h3-6,12,15,17H,7-10H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid?
4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid has a molecular weight of 493.55 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 156682681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).