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

C15H13N3O2S2 — CID 24570381

IUPACN-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cc(-c2csc(NC(=O)c3ccc[n+]([O-])c3)n2)c(C)s1
InChIInChI=1S/C15H13N3O2S2/c1-9-6-12(10(2)22-9)13-8-21-15(16-13)17-14(19)11-4-3-5-18(20)7-11/h3-8H,1-2H3,(H,16,17,19)
InChIKeyUIUMLKYCOFSMBU-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.37
Rot. Bonds3

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

N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 24570381) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID24570381
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC NameN-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cc(-c2csc(NC(=O)c3ccc[n+]([O-])c3)n2)c(C)s1
InChIInChI=1S/C15H13N3O2S2/c1-9-6-12(10(2)22-9)13-8-21-15(16-13)17-14(19)11-4-3-5-18(20)7-11/h3-8H,1-2H3,(H,16,17,19)
InChIKeyUIUMLKYCOFSMBU-UHFFFAOYSA-N
XLogP3.37
TPSA68.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.37
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

N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]quinoxaline-6-carboxamide
CID 17449915
N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 71901306
4-(2-amino-2-oxoethoxy)-3-chloro-N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-5-methoxybenzamide
CID 24590822
N-[4-(2-benzamido-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzamide
CID 4294892
N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 17456732
N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093642
N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 53390146
2,6-dichloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 78868970
N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24597108
1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide
CID 31518553
3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide
CID 156506787
3-chloro-N-[4-[2-[(3-chlorobenzoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 4684808

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide (CID 24570381) is N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide is Cc1cc(-c2csc(NC(=O)c3ccc[n+]([O-])c3)n2)c(C)s1.
What is the InChIKey of N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is UIUMLKYCOFSMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-9-6-12(10(2)22-9)13-8-21-15(16-13)17-14(19)11-4-3-5-18(20)7-11/h3-8H,1-2H3,(H,16,17,19).
What are the key properties of N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 24570381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).