N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide

C28H39FN4O4S — CID 87150373

About N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide

N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide (PubChem CID 87150373) has the molecular formula C28H39FN4O4S and a molecular weight of 546.71 g/mol. Its IUPAC name is N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide.

Molecular Properties

• Compound Name: N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide
• PubChem CID: 87150373
• Molecular Formula: C28H39FN4O4S
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.27
• IUPAC Name: N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide
• SMILES: CC[C@@H]1CS/C(=N\NC(=O)C(=O)[C@H](NC(=O)C2CCCCCC2)C2CCOCC2)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C28H39FN4O4S/c1-2-23-18-38-28(33(23)17-19-9-11-22(29)12-10-19)32-31-27(36)25(34)24(20-13-15-37-16-14-20)30-26(35)21-7-5-3-4-6-8-21/h9-12,20-21,23-24H,2-8,13-18H2,1H3,(H,30,35)(H,31,36)/b32-28-/t23-,24-/m1/s1
• InChIKey: CLFDXNGOKFDING-QHZWIXGQSA-N
• XLogP: 3.99
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide?

The IUPAC name of N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide (CID 87150373) is N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide.

What is the SMILES notation for N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide?

The canonical SMILES for N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide is CC[C@@H]1CS/C(=N\NC(=O)C(=O)[C@H](NC(=O)C2CCCCCC2)C2CCOCC2)N1Cc1ccc(F)cc1.

What is the InChIKey of N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide?

The InChIKey is CLFDXNGOKFDING-QHZWIXGQSA-N. The full InChI is InChI=1S/C28H39FN4O4S/c1-2-23-18-38-28(33(23)17-19-9-11-22(29)12-10-19)32-31-27(36)25(34)24(20-13-15-37-16-14-20)30-26(35)21-7-5-3-4-6-8-21/h9-12,20-21,23-24H,2-8,13-18H2,1H3,(H,30,35)(H,31,36)/b32-28-/t23-,24-/m1/s1.

What are the key properties of N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide?

N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide has a molecular weight of 546.71 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide is sourced from PubChem (CID 87150373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).