N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide

C21H29N3O3S — CID 145148781

IUPACN-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCc2c(C)cc(C)c[n+]2[O-])c1C)C1CCOCC1
InChIInChI=1S/C21H29N3O3S/c1-5-23(17-6-8-27-9-7-17)21-16(4)18(13-28-21)20(25)22-11-19-15(3)10-14(2)12-24(19)26/h10,12-13,17H,5-9,11H2,1-4H3,(H,22,25)
InChIKeyBXLVNIDTHFWQKM-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.24
Rot. Bonds6

About N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide

N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide (PubChem CID 145148781) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
PubChem CID145148781
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCc2c(C)cc(C)c[n+]2[O-])c1C)C1CCOCC1
InChIInChI=1S/C21H29N3O3S/c1-5-23(17-6-8-27-9-7-17)21-16(4)18(13-28-21)20(25)22-11-19-15(3)10-14(2)12-24(19)26/h10,12-13,17H,5-9,11H2,1-4H3,(H,22,25)
InChIKeyBXLVNIDTHFWQKM-UHFFFAOYSA-N
XLogP3.24
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-3-yl]propan-1-one
CID 129273860
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 86763363
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide
CID 157419779
2-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide;hydrochloride
CID 142795826
5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide
CID 86288041
1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one
CID 129273851
methyl 5-[(4-aminocyclohexyl)-ethylamino]-4-methylthiophene-3-carboxylate
CID 126623935
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 131953998
3-[ethyl(oxan-4-yl)amino]-5-hydroxy-2-methyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide;propane
CID 144734963
4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid
CID 141422273
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(4-methylphenyl)benzamide
CID 70872858
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-propan-2-ylbenzamide
CID 90151374

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide (CID 145148781) is N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide is CCN(c1scc(C(=O)NCc2c(C)cc(C)c[n+]2[O-])c1C)C1CCOCC1.
What is the InChIKey of N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The InChIKey is BXLVNIDTHFWQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-5-23(17-6-8-27-9-7-17)21-16(4)18(13-28-21)20(25)22-11-19-15(3)10-14(2)12-24(19)26/h10,12-13,17H,5-9,11H2,1-4H3,(H,22,25).
What are the key properties of N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 145148781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).