N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C27H27N3O4S — CID 3861771

IUPACN-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(CNC(=O)c2csc(C3CCN(C(=O)C#Cc4ccccc4)CC3)n2)cc(OC)c1
InChIInChI=1S/C27H27N3O4S/c1-33-22-14-20(15-23(16-22)34-2)17-28-26(32)24-18-35-27(29-24)21-10-12-30(13-11-21)25(31)9-8-19-6-4-3-5-7-19/h3-7,14-16,18,21H,10-13,17H2,1-2H3,(H,28,32)
InChIKeyBZOQUNBOUQDNOE-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.85
Rot. Bonds6

About N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3861771) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3861771
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(CNC(=O)c2csc(C3CCN(C(=O)C#Cc4ccccc4)CC3)n2)cc(OC)c1
InChIInChI=1S/C27H27N3O4S/c1-33-22-14-20(15-23(16-22)34-2)17-28-26(32)24-18-35-27(29-24)21-10-12-30(13-11-21)25(31)9-8-19-6-4-3-5-7-19/h3-7,14-16,18,21H,10-13,17H2,1-2H3,(H,28,32)
InChIKeyBZOQUNBOUQDNOE-UHFFFAOYSA-N
XLogP3.85
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3862959
N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3862421
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3309773
2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3862433
1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 3840325
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3778842
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
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3843621
2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 3678848

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3861771) is N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1cc(CNC(=O)c2csc(C3CCN(C(=O)C#Cc4ccccc4)CC3)n2)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is BZOQUNBOUQDNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-33-22-14-20(15-23(16-22)34-2)17-28-26(32)24-18-35-27(29-24)21-10-12-30(13-11-21)25(31)9-8-19-6-4-3-5-7-19/h3-7,14-16,18,21H,10-13,17H2,1-2H3,(H,28,32).
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3861771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).