4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline

C28H28N2S — CID 173346944

IUPAC4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline
SMILESNc1ccc(C=CCN2CCC(=S3C=c4ccccc4=Cc4ccccc43)CC2)cc1
InChIInChI=1S/C28H28N2S/c29-26-13-11-22(12-14-26)6-5-17-30-18-15-27(16-19-30)31-21-25-9-2-1-7-23(25)20-24-8-3-4-10-28(24)31/h1-14,20-21H,15-19,29H2
InChIKeyJYAPXWWGZZMFDI-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.46
Rot. Bonds3

About 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline

4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline (PubChem CID 173346944) has the molecular formula C28H28N2S and a molecular weight of 424.61 g/mol. Its IUPAC name is 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline.

Molecular Properties

Compound Name4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline
PubChem CID173346944
Molecular FormulaC28H28N2S
Molecular Weight424.61 g/mol
Exact Mass424.20
IUPAC Name4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline
SMILESNc1ccc(C=CCN2CCC(=S3C=c4ccccc4=Cc4ccccc43)CC2)cc1
InChIInChI=1S/C28H28N2S/c29-26-13-11-22(12-14-26)6-5-17-30-18-15-27(16-19-30)31-21-25-9-2-1-7-23(25)20-24-8-3-4-10-28(24)31/h1-14,20-21H,15-19,29H2
InChIKeyJYAPXWWGZZMFDI-UHFFFAOYSA-N
XLogP4.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline?
The IUPAC name of 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline (CID 173346944) is 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline.
What is the SMILES notation for 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline?
The canonical SMILES for 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline is Nc1ccc(C=CCN2CCC(=S3C=c4ccccc4=Cc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline?
The InChIKey is JYAPXWWGZZMFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2S/c29-26-13-11-22(12-14-26)6-5-17-30-18-15-27(16-19-30)31-21-25-9-2-1-7-23(25)20-24-8-3-4-10-28(24)31/h1-14,20-21H,15-19,29H2.
What are the key properties of 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline?
4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline has a molecular weight of 424.61 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline is sourced from PubChem (CID 173346944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).