(E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane

C24H32N4O2S — CID 143516227

About (E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane

(E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane (PubChem CID 143516227) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is (E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane.

Molecular Properties

• Compound Name: (E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane
• PubChem CID: 143516227
• Molecular Formula: C24H32N4O2S
• Molecular Weight: 440.61 g/mol
• Exact Mass: 440.22
• IUPAC Name: (E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane
• SMILES: CCCCCCC.CCc1cc(/C=C/C(=O)Nc2nc3ccc(O)cc3s2)cnc1N
• InChI: InChI=1S/C17H16N4O2S.C7H16/c1-2-11-7-10(9-19-16(11)18)3-6-15(23)21-17-20-13-5-4-12(22)8-14(13)24-17;1-3-5-7-6-4-2/h3-9,22H,2H2,1H3,(H2,18,19)(H,20,21,23);3-7H2,1-2H3/b6-3+
• InChIKey: YOLRNGBRKPWDGJ-ZIKNSQGESA-N
• XLogP: 6.17
• TPSA: 101.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.61
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane?

The IUPAC name of (E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane (CID 143516227) is (E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane.

What is the SMILES notation for (E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane?

The canonical SMILES for (E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane is CCCCCCC.CCc1cc(/C=C/C(=O)Nc2nc3ccc(O)cc3s2)cnc1N.

What is the InChIKey of (E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane?

The InChIKey is YOLRNGBRKPWDGJ-ZIKNSQGESA-N. The full InChI is InChI=1S/C17H16N4O2S.C7H16/c1-2-11-7-10(9-19-16(11)18)3-6-15(23)21-17-20-13-5-4-12(22)8-14(13)24-17;1-3-5-7-6-4-2/h3-9,22H,2H2,1H3,(H2,18,19)(H,20,21,23);3-7H2,1-2H3/b6-3+;.

What are the key properties of (E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane?

(E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane has a molecular weight of 440.61 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane is sourced from PubChem (CID 143516227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).