[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate

C15H14F3N3O4S2 — CID 59427386

IUPAC[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESCc1ccc2nc(NC(=O)N3CC=C(OS(=O)(=O)C(F)(F)F)CC3)sc2c1
InChIInChI=1S/C15H14F3N3O4S2/c1-9-2-3-11-12(8-9)26-13(19-11)20-14(22)21-6-4-10(5-7-21)25-27(23,24)15(16,17)18/h2-4,8H,5-7H2,1H3,(H,19,20,22)
InChIKeyISTVDOYAUNGPSD-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.59
Rot. Bonds3

About [1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate

[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 59427386) has the molecular formula C15H14F3N3O4S2 and a molecular weight of 421.42 g/mol. Its IUPAC name is [1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
PubChem CID59427386
Molecular FormulaC15H14F3N3O4S2
Molecular Weight421.42 g/mol
Exact Mass421.04
IUPAC Name[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESCc1ccc2nc(NC(=O)N3CC=C(OS(=O)(=O)C(F)(F)F)CC3)sc2c1
InChIInChI=1S/C15H14F3N3O4S2/c1-9-2-3-11-12(8-9)26-13(19-11)20-14(22)21-6-4-10(5-7-21)25-27(23,24)15(16,17)18/h2-4,8H,5-7H2,1H3,(H,19,20,22)
InChIKeyISTVDOYAUNGPSD-UHFFFAOYSA-N
XLogP3.59
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (CID 59427386) is [1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is Cc1ccc2nc(NC(=O)N3CC=C(OS(=O)(=O)C(F)(F)F)CC3)sc2c1.
What is the InChIKey of [1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The InChIKey is ISTVDOYAUNGPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S2/c1-9-2-3-11-12(8-9)26-13(19-11)20-14(22)21-6-4-10(5-7-21)25-27(23,24)15(16,17)18/h2-4,8H,5-7H2,1H3,(H,19,20,22).
What are the key properties of [1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
[1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 421.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59427386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).