5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine

C29H26FN5S — CID 66805644

IUPAC5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine
SMILESCc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(F)cc3)c-2c/c1=N\C1CCSCC1
InChIInChI=1S/C29H26FN5S/c1-19-23(6-4-14-31-19)33-25-17-27-29(18-26(25)32-21-12-15-36-16-13-21)35(22-10-8-20(30)9-11-22)28-7-3-2-5-24(28)34-27/h2-11,14,17-18,21,33H,12-13,15-16H2,1H3/b32-26+
InChIKeyZASSMJOQFXENQC-HMZBKAONSA-N
MW495.63 g/mol
LogP6.51
Rot. Bonds4

About 5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine

5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine (PubChem CID 66805644) has the molecular formula C29H26FN5S and a molecular weight of 495.63 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine
PubChem CID66805644
Molecular FormulaC29H26FN5S
Molecular Weight495.63 g/mol
Exact Mass495.19
IUPAC Name5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine
SMILESCc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(F)cc3)c-2c/c1=N\C1CCSCC1
InChIInChI=1S/C29H26FN5S/c1-19-23(6-4-14-31-19)33-25-17-27-29(18-26(25)32-21-12-15-36-16-13-21)35(22-10-8-20(30)9-11-22)28-7-3-2-5-24(28)34-27/h2-11,14,17-18,21,33H,12-13,15-16H2,1H3/b32-26+
InChIKeyZASSMJOQFXENQC-HMZBKAONSA-N
XLogP6.51
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine?
The IUPAC name of 5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine (CID 66805644) is 5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine?
The canonical SMILES for 5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine is Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(F)cc3)c-2c/c1=N\C1CCSCC1.
What is the InChIKey of 5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine?
The InChIKey is ZASSMJOQFXENQC-HMZBKAONSA-N. The full InChI is InChI=1S/C29H26FN5S/c1-19-23(6-4-14-31-19)33-25-17-27-29(18-26(25)32-21-12-15-36-16-13-21)35(22-10-8-20(30)9-11-22)28-7-3-2-5-24(28)34-27/h2-11,14,17-18,21,33H,12-13,15-16H2,1H3/b32-26+.
What are the key properties of 5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine?
5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine has a molecular weight of 495.63 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)-3-(thian-4-ylimino)phenazin-2-amine is sourced from PubChem (CID 66805644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).