N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C26H25N3O3S — CID 3862959

IUPACN-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1c(O)ccc(NC(=O)c2csc(C3CCN(C(=O)C#Cc4ccccc4)CC3)n2)c1C
InChIInChI=1S/C26H25N3O3S/c1-17-18(2)23(30)10-9-21(17)27-25(32)22-16-33-26(28-22)20-12-14-29(15-13-20)24(31)11-8-19-6-4-3-5-7-19/h3-7,9-10,16,20,30H,12-15H2,1-2H3,(H,27,32)
InChIKeyLBUCJULOHGRUFS-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.48
Rot. Bonds3

About N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3862959) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3862959
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1c(O)ccc(NC(=O)c2csc(C3CCN(C(=O)C#Cc4ccccc4)CC3)n2)c1C
InChIInChI=1S/C26H25N3O3S/c1-17-18(2)23(30)10-9-21(17)27-25(32)22-16-33-26(28-22)20-12-14-29(15-13-20)24(31)11-8-19-6-4-3-5-7-19/h3-7,9-10,16,20,30H,12-15H2,1-2H3,(H,27,32)
InChIKeyLBUCJULOHGRUFS-UHFFFAOYSA-N
XLogP4.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3862433
N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3862421
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208960
N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3861771
N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3818055
N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3875923
1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 3840325
1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 23969396
3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one
CID 3825039
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209521
N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208894
N-(4-methyl-2-phenylphenyl)-2-[1-(propylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209237

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3862959) is N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1c(O)ccc(NC(=O)c2csc(C3CCN(C(=O)C#Cc4ccccc4)CC3)n2)c1C.
What is the InChIKey of N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LBUCJULOHGRUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-17-18(2)23(30)10-9-21(17)27-25(32)22-16-33-26(28-22)20-12-14-29(15-13-20)24(31)11-8-19-6-4-3-5-7-19/h3-7,9-10,16,20,30H,12-15H2,1-2H3,(H,27,32).
What are the key properties of N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3862959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).