2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide

C26H29N3O5S2 — CID 142983218

IUPAC2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(c3nc(C(=O)Nc4ccc(O)cc4C)cs3)CC2)c(OC)c1SC
InChIInChI=1S/C26H29N3O5S2/c1-15-13-17(30)5-7-19(15)27-24(31)20-14-36-25(28-20)16-9-11-29(12-10-16)26(32)18-6-8-21(33-2)23(35-4)22(18)34-3/h5-8,13-14,16,30H,9-12H2,1-4H3,(H,27,31)
InChIKeyRNDDMCYZDIHCEW-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.17
Rot. Bonds7

About 2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide

2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 142983218) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID142983218
Molecular FormulaC26H29N3O5S2
Molecular Weight527.67 g/mol
Exact Mass527.15
IUPAC Name2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(c3nc(C(=O)Nc4ccc(O)cc4C)cs3)CC2)c(OC)c1SC
InChIInChI=1S/C26H29N3O5S2/c1-15-13-17(30)5-7-19(15)27-24(31)20-14-36-25(28-20)16-9-11-29(12-10-16)26(32)18-6-8-21(33-2)23(35-4)22(18)34-3/h5-8,13-14,16,30H,9-12H2,1-4H3,(H,27,31)
InChIKeyRNDDMCYZDIHCEW-UHFFFAOYSA-N
XLogP5.17
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3539801
N-(2H-benzotriazol-5-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 6413470
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3705058
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210143
N-(thiophen-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3854593
N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3386938
N-(3,4-difluorophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5174799
N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3698210
N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3417898
N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4989865
[4-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 3309766
N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23850800

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide (CID 142983218) is 2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide is COc1ccc(C(=O)N2CCC(c3nc(C(=O)Nc4ccc(O)cc4C)cs3)CC2)c(OC)c1SC.
What is the InChIKey of 2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RNDDMCYZDIHCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-15-13-17(30)5-7-19(15)27-24(31)20-14-36-25(28-20)16-9-11-29(12-10-16)26(32)18-6-8-21(33-2)23(35-4)22(18)34-3/h5-8,13-14,16,30H,9-12H2,1-4H3,(H,27,31).
What are the key properties of 2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide?
2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142983218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).