[3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C26H28ClFN2O2S — CID 156741574

About [3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 156741574) has the molecular formula C26H28ClFN2O2S and a molecular weight of 487.04 g/mol. Its IUPAC name is [3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
• PubChem CID: 156741574
• Molecular Formula: C26H28ClFN2O2S
• Molecular Weight: 487.04 g/mol
• Exact Mass: 486.15
• IUPAC Name: [3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
• SMILES: C=N/C(=C\C(=C)c1csc(-c2ccc(C(=O)N3CCC(O)CC3)cc2Cl)c1)CC1(F)CCC1
• InChI: InChI=1S/C26H28ClFN2O2S/c1-17(12-20(29-2)15-26(28)8-3-9-26)19-14-24(33-16-19)22-5-4-18(13-23(22)27)25(32)30-10-6-21(31)7-11-30/h4-5,12-14,16,21,31H,1-3,6-11,15H2/b20-12-
• InChIKey: RVAREUNWVOLJHS-NDENLUEZSA-N
• XLogP: 6.55
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.04
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?

The IUPAC name of [3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 156741574) is [3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

What is the SMILES notation for [3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?

The canonical SMILES for [3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is C=N/C(=C\C(=C)c1csc(-c2ccc(C(=O)N3CCC(O)CC3)cc2Cl)c1)CC1(F)CCC1.

What is the InChIKey of [3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?

The InChIKey is RVAREUNWVOLJHS-NDENLUEZSA-N. The full InChI is InChI=1S/C26H28ClFN2O2S/c1-17(12-20(29-2)15-26(28)8-3-9-26)19-14-24(33-16-19)22-5-4-18(13-23(22)27)25(32)30-10-6-21(31)7-11-30/h4-5,12-14,16,21,31H,1-3,6-11,15H2/b20-12-.

What are the key properties of [3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?

[3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 487.04 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-4-[4-[(3Z)-5-(1-fluorocyclobutyl)-4-(methylideneamino)penta-1,3-dien-2-yl]thiophen-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 156741574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).