3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide

C19H17N3O2S — CID 87668770

IUPAC3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide
SMILESCC1(c2cc[n+]([O-])cc2)c2ccccc2CC1C(=O)Nc1nccs1
InChIInChI=1S/C19H17N3O2S/c1-19(14-6-9-22(24)10-7-14)15-5-3-2-4-13(15)12-16(19)17(23)21-18-20-8-11-25-18/h2-11,16H,12H2,1H3,(H,20,21,23)
InChIKeyWHWLAWUQXKSYFB-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.89
Rot. Bonds3

About 3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide

3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide (PubChem CID 87668770) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide
PubChem CID87668770
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide
SMILESCC1(c2cc[n+]([O-])cc2)c2ccccc2CC1C(=O)Nc1nccs1
InChIInChI=1S/C19H17N3O2S/c1-19(14-6-9-22(24)10-7-14)15-5-3-2-4-13(15)12-16(19)17(23)21-18-20-8-11-25-18/h2-11,16H,12H2,1H3,(H,20,21,23)
InChIKeyWHWLAWUQXKSYFB-UHFFFAOYSA-N
XLogP2.89
TPSA68.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

(2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide
CID 147593311
(3R)-2,2-dimethyl-5-oxo-N-(1,3-thiazol-2-yl)oxolane-3-carboxamide
CID 97425366
1-(1,3-thiazol-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61187874
cis-(1R,2S)-3-methylidene-1-N,2-N-bis(1,3-thiazol-2-yl)cyclopropane-1,2-dicarboxamide
CID 2313436
2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3336070
1-methyl-5-oxo-N-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 75538089
(7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 95981281
N-(1,3-thiazol-2-yl)azetidine-2-carboxamide
CID 130992868
(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(1,3-thiazol-2-yl)acetamide
CID 6521850
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 47144998
2-[(4-hydroxyphenyl)methyl]-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2-carboxamide
CID 25018995
(2S)-2-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 97038201

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide?
The IUPAC name of 3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide (CID 87668770) is 3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide.
What is the SMILES notation for 3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide?
The canonical SMILES for 3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide is CC1(c2cc[n+]([O-])cc2)c2ccccc2CC1C(=O)Nc1nccs1.
What is the InChIKey of 3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide?
The InChIKey is WHWLAWUQXKSYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-19(14-6-9-22(24)10-7-14)15-5-3-2-4-13(15)12-16(19)17(23)21-18-20-8-11-25-18/h2-11,16H,12H2,1H3,(H,20,21,23).
What are the key properties of 3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide?
3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide is sourced from PubChem (CID 87668770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).