N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide

C14H15N3O2S — CID 94115507

IUPACN-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESC[C@H]1CCc2nc(NC(=O)c3cccc[n+]3[O-])sc2C1
InChIInChI=1S/C14H15N3O2S/c1-9-5-6-10-12(8-9)20-14(15-10)16-13(18)11-4-2-3-7-17(11)19/h2-4,7,9H,5-6,8H2,1H3,(H,15,16,18)/t9-/m0/s1
InChIKeyVZHUQVBTOXYNFY-VIFPVBQESA-N
MW289.36 g/mol
LogP2.15
Rot. Bonds2

About N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide

N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 94115507) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID94115507
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESC[C@H]1CCc2nc(NC(=O)c3cccc[n+]3[O-])sc2C1
InChIInChI=1S/C14H15N3O2S/c1-9-5-6-10-12(8-9)20-14(15-10)16-13(18)11-4-2-3-7-17(11)19/h2-4,7,9H,5-6,8H2,1H3,(H,15,16,18)/t9-/m0/s1
InChIKeyVZHUQVBTOXYNFY-VIFPVBQESA-N
XLogP2.15
TPSA68.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.15
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

N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 976760
4-bromo-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7064945
4-tert-butyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 739433
4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
2-methyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
CID 25284514
5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
CID 40820052
2,4-difluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43027585
4-cyano-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43027587
2,5-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 4280247
2-amino-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 119271168
5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 42280055

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide (CID 94115507) is N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide is C[C@H]1CCc2nc(NC(=O)c3cccc[n+]3[O-])sc2C1.
What is the InChIKey of N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is VZHUQVBTOXYNFY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9-5-6-10-12(8-9)20-14(15-10)16-13(18)11-4-2-3-7-17(11)19/h2-4,7,9H,5-6,8H2,1H3,(H,15,16,18)/t9-/m0/s1.
What are the key properties of N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 289.36 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 94115507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).