(E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

C20H22N6O4S2 — CID 6152989

About (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 6152989) has the molecular formula C20H22N6O4S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• PubChem CID: 6152989
• Molecular Formula: C20H22N6O4S2
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.11
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2C)cc1OC
• InChI: InChI=1S/C20H22N6O4S2/c1-26-16(24-25-20(26)32-12-18(28)23-19-21-8-9-31-19)11-22-17(27)7-5-13-4-6-14(29-2)15(10-13)30-3/h4-10H,11-12H2,1-3H3,(H,22,27)(H,21,23,28)/b7-5+
• InChIKey: TYVKZARGBZGVNG-FNORWQNLSA-N
• XLogP: 2.35
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 6152989) is (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2C)cc1OC.

What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The InChIKey is TYVKZARGBZGVNG-FNORWQNLSA-N. The full InChI is InChI=1S/C20H22N6O4S2/c1-26-16(24-25-20(26)32-12-18(28)23-19-21-8-9-31-19)11-22-17(27)7-5-13-4-6-14(29-2)15(10-13)30-3/h4-10H,11-12H2,1-3H3,(H,22,27)(H,21,23,28)/b7-5+.

What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

(E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 474.57 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 6152989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).