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

C19H18N3O2S+ — CID 147593311

IUPAC(2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide
SMILESC[C@]1(c2cc[n+](O)cc2)c2ccccc2C[C@@H]1C(=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-,20,21,23,24)/p+1/t16-,19+/m1/s1
InChIKeyFYRZNNCEVYDKEL-APWZRJJASA-O
MW352.44 g/mol
LogP2.78
Rot. Bonds3

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

(2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide (PubChem CID 147593311) has the molecular formula C19H18N3O2S+ and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide
PubChem CID147593311
Molecular FormulaC19H18N3O2S+
Molecular Weight352.44 g/mol
Exact Mass352.11
IUPAC Name(2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide
SMILESC[C@]1(c2cc[n+](O)cc2)c2ccccc2C[C@@H]1C(=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-,20,21,23,24)/p+1/t16-,19+/m1/s1
InChIKeyFYRZNNCEVYDKEL-APWZRJJASA-O
XLogP2.78
TPSA66.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide
CID 87668770
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CID 97425366
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-[(4-hydroxyphenyl)methyl]-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2-carboxamide
CID 25018995
1-(1,3-thiazol-2-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61187874
16-methyl-N-(1,3-thiazol-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 171988441
(1R,2R)-6-methoxy-1-phenyl-N-(1,3-thiazol-2-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 87668394

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide?
The IUPAC name of (2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide (CID 147593311) is (2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide?
The canonical SMILES for (2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide is C[C@]1(c2cc[n+](O)cc2)c2ccccc2C[C@@H]1C(=O)Nc1nccs1.
What is the InChIKey of (2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide?
The InChIKey is FYRZNNCEVYDKEL-APWZRJJASA-O. 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-,20,21,23,24)/p+1/t16-,19+/m1/s1.
What are the key properties of (2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide?
(2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1-hydroxypyridin-1-ium-4-yl)-3-methyl-N-(1,3-thiazol-2-yl)-1,2-dihydroindene-2-carboxamide is sourced from PubChem (CID 147593311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).