N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide

C18H17N3O4S — CID 49035754

IUPACN-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccc[n+]([O-])c3)sc2C)cc1OC
InChIInChI=1S/C18H17N3O4S/c1-11-16(12-6-7-14(24-2)15(9-12)25-3)19-18(26-11)20-17(22)13-5-4-8-21(23)10-13/h4-10H,1-3H3,(H,19,20,22)
InChIKeySQRJCNXKWSGYKH-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.02
Rot. Bonds5

About N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide

N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 49035754) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID49035754
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccc[n+]([O-])c3)sc2C)cc1OC
InChIInChI=1S/C18H17N3O4S/c1-11-16(12-6-7-14(24-2)15(9-12)25-3)19-18(26-11)20-17(22)13-5-4-8-21(23)10-13/h4-10H,1-3H3,(H,19,20,22)
InChIKeySQRJCNXKWSGYKH-UHFFFAOYSA-N
XLogP3.02
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-3-carboxamide
CID 24600028
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 1347169
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49164169
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,4-difluorobenzamide
CID 48998312
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,3-difluorobenzamide
CID 75466790
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(dimethylamino)pyridine-3-carboxamide
CID 48998095
[3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
CID 108761036
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 48998332
3-bromo-4-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 1136044
2,6-dimethoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1147007
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-methylbenzamide
CID 18224890
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108761076

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide (CID 49035754) is N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide is COc1ccc(-c2nc(NC(=O)c3ccc[n+]([O-])c3)sc2C)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is SQRJCNXKWSGYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-11-16(12-6-7-14(24-2)15(9-12)25-3)19-18(26-11)20-17(22)13-5-4-8-21(23)10-13/h4-10H,1-3H3,(H,19,20,22).
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 49035754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).