(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide

C24H28N4OS — CID 56585866

About (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide

(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide (PubChem CID 56585866) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
• PubChem CID: 56585866
• Molecular Formula: C24H28N4OS
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.20
• IUPAC Name: (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
• SMILES: Cc1cc(/C=C/C(=O)NCc2nc(-c3ccncc3)cs2)c(C)n1C1CCCCC1
• InChI: InChI=1S/C24H28N4OS/c1-17-14-20(18(2)28(17)21-6-4-3-5-7-21)8-9-23(29)26-15-24-27-22(16-30-24)19-10-12-25-13-11-19/h8-14,16,21H,3-7,15H2,1-2H3,(H,26,29)/b9-8+
• InChIKey: PVDPSYWGRSQBIQ-CMDGGOBGSA-N
• XLogP: 5.46
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?

The IUPAC name of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide (CID 56585866) is (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide is Cc1cc(/C=C/C(=O)NCc2nc(-c3ccncc3)cs2)c(C)n1C1CCCCC1.

What is the InChIKey of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?

The InChIKey is PVDPSYWGRSQBIQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-17-14-20(18(2)28(17)21-6-4-3-5-7-21)8-9-23(29)26-15-24-27-22(16-30-24)19-10-12-25-13-11-19/h8-14,16,21H,3-7,15H2,1-2H3,(H,26,29)/b9-8+.

What are the key properties of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?

(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide has a molecular weight of 420.58 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 56585866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).