(E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide

C29H33N5O2S — CID 143197818

About (E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide

(E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide (PubChem CID 143197818) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is (E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide.

Molecular Properties

• Compound Name: (E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide
• PubChem CID: 143197818
• Molecular Formula: C29H33N5O2S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.24
• IUPAC Name: (E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide
• SMILES: C=C(N1CCOC(c2ccc(Nc3ccccc3)cc2)C1)N(C)C(=O)/C=C(\C)c1ccncc1.NC=S
• InChI: InChI=1S/C28H30N4O2.CH3NS/c1-21(23-13-15-29-16-14-23)19-28(33)31(3)22(2)32-17-18-34-27(20-32)24-9-11-26(12-10-24)30-25-7-5-4-6-8-25;2-1-3/h4-16,19,27,30H,2,17-18,20H2,1,3H3;1H,(H2,2,3)/b21-19+
• InChIKey: ZDBCOYXLCBNDLL-UXJRWBAGSA-N
• XLogP: 5.13
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide?

The IUPAC name of (E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide (CID 143197818) is (E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide.

What is the SMILES notation for (E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide?

The canonical SMILES for (E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide is C=C(N1CCOC(c2ccc(Nc3ccccc3)cc2)C1)N(C)C(=O)/C=C(\C)c1ccncc1.NC=S.

What is the InChIKey of (E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide?

The InChIKey is ZDBCOYXLCBNDLL-UXJRWBAGSA-N. The full InChI is InChI=1S/C28H30N4O2.CH3NS/c1-21(23-13-15-29-16-14-23)19-28(33)31(3)22(2)32-17-18-34-27(20-32)24-9-11-26(12-10-24)30-25-7-5-4-6-8-25;2-1-3/h4-16,19,27,30H,2,17-18,20H2,1,3H3;1H,(H2,2,3)/b21-19+;.

What are the key properties of (E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide?

(E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide has a molecular weight of 515.68 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[2-(4-anilinophenyl)morpholin-4-yl]ethenyl]-N-methyl-3-pyridin-4-ylbut-2-enamide;methanethioamide is sourced from PubChem (CID 143197818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).