4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine

C25H21FN4S — CID 66830497

IUPAC4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine
SMILESFc1ncccc1C(Cc1cccnc1N1CCSc2ccccc21)c1cccnc1
InChIInChI=1S/C25H21FN4S/c26-24-20(8-5-12-28-24)21(19-7-3-11-27-17-19)16-18-6-4-13-29-25(18)30-14-15-31-23-10-2-1-9-22(23)30/h1-13,17,21H,14-16H2
InChIKeyHRQLWVBTLMQOBQ-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.63
Rot. Bonds5

About 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine

4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine (PubChem CID 66830497) has the molecular formula C25H21FN4S and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine
PubChem CID66830497
Molecular FormulaC25H21FN4S
Molecular Weight428.54 g/mol
Exact Mass428.15
IUPAC Name4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine
SMILESFc1ncccc1C(Cc1cccnc1N1CCSc2ccccc21)c1cccnc1
InChIInChI=1S/C25H21FN4S/c26-24-20(8-5-12-28-24)21(19-7-3-11-27-17-19)16-18-6-4-13-29-25(18)30-14-15-31-23-10-2-1-9-22(23)30/h1-13,17,21H,14-16H2
InChIKeyHRQLWVBTLMQOBQ-UHFFFAOYSA-N
XLogP5.63
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine with MolForge

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Related Compounds

10H-Pyrido(3,2-b)(1,4)benzothiazine, 10-((1-methyl-3-piperidyl)methyl)-
CID 3051463
10-(6-Piperidin-1-ylhexyl)pyrido[3,2-b][1,4]benzothiazine
CID 127027914
10-(6-Thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine
CID 127027915
N-(3-benzylsulfanylphenyl)-8-pyridin-4-yl-1,5-naphthyridin-2-amine
CID 145960731
10H-Pyrido(3,2-b)(1,4)benzothiazine, 10-(2-methyl-3-piperidinopropyl)-
CID 3051462
10H-Pyrido(3,2-b)(1,4)benzothiazine, 10-(3-piperidinopropyl)-
CID 3051468
6-(2-Pyridinyl)diquinothiazine
CID 16680180
2-Benzyl-9-thia-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 101913764
US20240109900, Example 387
CID 171410224
Bis[3-(4-fluorophenyl)-1,8-naphthyridin-2-yl]-sulfane
CID 134693568
10-[(E)-4-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-enyl]pyrido[3,2-b][1,4]benzothiazine
CID 76313294
10-(6-Pyrido[3,2-b][1,4]benzothiazin-10-ylhexyl)pyrido[3,2-b][1,4]benzothiazine
CID 76313295

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine (CID 66830497) is 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine is Fc1ncccc1C(Cc1cccnc1N1CCSc2ccccc21)c1cccnc1.
What is the InChIKey of 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine?
The InChIKey is HRQLWVBTLMQOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4S/c26-24-20(8-5-12-28-24)21(19-7-3-11-27-17-19)16-18-6-4-13-29-25(18)30-14-15-31-23-10-2-1-9-22(23)30/h1-13,17,21H,14-16H2.
What are the key properties of 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine?
4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine has a molecular weight of 428.54 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 66830497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).