(4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C24H26FN5O3S2 — CID 145285571

About (4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 145285571) has the molecular formula C24H26FN5O3S2 and a molecular weight of 515.64 g/mol. Its IUPAC name is (4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 145285571
• Molecular Formula: C24H26FN5O3S2
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.15
• IUPAC Name: (4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: C=NC[C@@H]1CCN([C@@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1
• InChI: InChI=1S/C24H26FN5O3S2/c1-26-14-16-8-10-30(22(12-16)17-2-4-18(25)5-3-17)21-9-11-33-23-13-19(6-7-20(21)23)35(31,32)29-24-27-15-28-34-24/h2-7,13,15-16,21-22H,1,8-12,14H2,(H,27,28,29)/t16-,21-,22+/m1/s1
• InChIKey: ITAICLQVJUSOFX-HVETUWLQSA-N
• XLogP: 4.46
• TPSA: 96.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 145285571) is (4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is C=NC[C@@H]1CCN([C@@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.

What is the InChIKey of (4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is ITAICLQVJUSOFX-HVETUWLQSA-N. The full InChI is InChI=1S/C24H26FN5O3S2/c1-26-14-16-8-10-30(22(12-16)17-2-4-18(25)5-3-17)21-9-11-33-23-13-19(6-7-20(21)23)35(31,32)29-24-27-15-28-34-24/h2-7,13,15-16,21-22H,1,8-12,14H2,(H,27,28,29)/t16-,21-,22+/m1/s1.

What are the key properties of (4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

(4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 515.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 145285571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).