1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane

C26H43N5S — CID 143552356

IUPAC1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane
SMILESC=C1NCCCC1CC.CC.CCC.NNc1ccccc1N.c1ccc2scnc2c1
InChIInChI=1S/C8H15N.C7H5NS.C6H9N3.C3H8.C2H6/c1-3-8-5-4-6-9-7(8)2;1-2-4-7-6(3-1)8-5-9-7;7-5-3-1-2-4-6(5)9-8;1-3-2;1-2/h8-9H,2-6H2,1H3;1-5H;1-4,9H,7-8H2;3H2,1-2H3;1-2H3
InChIKeyDFZHYJQLXWXALF-UHFFFAOYSA-N
MW457.73 g/mol
LogP7.20
Rot. Bonds2

About 1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane

1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane (PubChem CID 143552356) has the molecular formula C26H43N5S and a molecular weight of 457.73 g/mol. Its IUPAC name is 1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane.

Molecular Properties

Compound Name1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane
PubChem CID143552356
Molecular FormulaC26H43N5S
Molecular Weight457.73 g/mol
Exact Mass457.32
IUPAC Name1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane
SMILESC=C1NCCCC1CC.CC.CCC.NNc1ccccc1N.c1ccc2scnc2c1
InChIInChI=1S/C8H15N.C7H5NS.C6H9N3.C3H8.C2H6/c1-3-8-5-4-6-9-7(8)2;1-2-4-7-6(3-1)8-5-9-7;7-5-3-1-2-4-6(5)9-8;1-3-2;1-2/h8-9H,2-6H2,1H3;1-5H;1-4,9H,7-8H2;3H2,1-2H3;1-2H3
InChIKeyDFZHYJQLXWXALF-UHFFFAOYSA-N
XLogP7.20
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.73
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane?
The IUPAC name of 1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane (CID 143552356) is 1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane.
What is the SMILES notation for 1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane?
The canonical SMILES for 1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane is C=C1NCCCC1CC.CC.CCC.NNc1ccccc1N.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane?
The InChIKey is DFZHYJQLXWXALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.C7H5NS.C6H9N3.C3H8.C2H6/c1-3-8-5-4-6-9-7(8)2;1-2-4-7-6(3-1)8-5-9-7;7-5-3-1-2-4-6(5)9-8;1-3-2;1-2/h8-9H,2-6H2,1H3;1-5H;1-4,9H,7-8H2;3H2,1-2H3;1-2H3.
What are the key properties of 1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane?
1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane has a molecular weight of 457.73 g/mol, XLogP of 7.20, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;ethane;3-ethyl-2-methylidenepiperidine;2-hydrazinylaniline;propane is sourced from PubChem (CID 143552356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).