N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide

C25H27N3O3S — CID 45232652

IUPACN-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1cccs1)C(Cc1ccccc1)C1CCN(C(=O)c2ccc[n+]([O-])c2)CC1
InChIInChI=1S/C25H27N3O3S/c1-26(25(30)23-10-6-16-32-23)22(17-19-7-3-2-4-8-19)20-11-14-27(15-12-20)24(29)21-9-5-13-28(31)18-21/h2-10,13,16,18,20,22H,11-12,14-15,17H2,1H3
InChIKeyXMWSUKKELDSAEW-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.62
Rot. Bonds6

About N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide

N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide (PubChem CID 45232652) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide
PubChem CID45232652
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC NameN-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1cccs1)C(Cc1ccccc1)C1CCN(C(=O)c2ccc[n+]([O-])c2)CC1
InChIInChI=1S/C25H27N3O3S/c1-26(25(30)23-10-6-16-32-23)22(17-19-7-3-2-4-8-19)20-11-14-27(15-12-20)24(29)21-9-5-13-28(31)18-21/h2-10,13,16,18,20,22H,11-12,14-15,17H2,1H3
InChIKeyXMWSUKKELDSAEW-UHFFFAOYSA-N
XLogP3.62
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-2-carboxamide
CID 42325225
N-methyl-N-[(1R)-1-[1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide
CID 26347713
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 110883123
N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide
CID 42370017
N-[(1S)-1-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-2-phenylethyl]-N-methylthiophene-3-carboxamide
CID 42435726
N-methyl-N-[(1R)-1-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 42406587
N-methyl-N-[(1S)-2-phenyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]ethyl]thiophene-3-carboxamide
CID 25290635
N-methyl-N-[2-phenyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]ethyl]thiophene-3-carboxamide
CID 45233989
[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 25455767
N,1-dimethyl-N-[(1S)-2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]pyrazole-3-carboxamide
CID 42482388
N-methyl-N-[(1S)-2-phenyl-1-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]ethyl]pyridine-2-carboxamide
CID 42481400
N-[2-(2-fluorophenyl)-1-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
CID 45200785

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide (CID 45232652) is N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide is CN(C(=O)c1cccs1)C(Cc1ccccc1)C1CCN(C(=O)c2ccc[n+]([O-])c2)CC1.
What is the InChIKey of N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide?
The InChIKey is XMWSUKKELDSAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-26(25(30)23-10-6-16-32-23)22(17-19-7-3-2-4-8-19)20-11-14-27(15-12-20)24(29)21-9-5-13-28(31)18-21/h2-10,13,16,18,20,22H,11-12,14-15,17H2,1H3.
What are the key properties of N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide?
N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 45232652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).