4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide

C26H26FN3OS2 — CID 16841758

About 4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide

4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 16841758) has the molecular formula C26H26FN3OS2 and a molecular weight of 479.65 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 16841758
• Molecular Formula: C26H26FN3OS2
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.15
• IUPAC Name: 4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
• SMILES: CC(C)c1cccc2sc(N(Cc3ccccn3)C(=O)CCCSc3ccc(F)cc3)nc12
• InChI: InChI=1S/C26H26FN3OS2/c1-18(2)22-8-5-9-23-25(22)29-26(33-23)30(17-20-7-3-4-15-28-20)24(31)10-6-16-32-21-13-11-19(27)12-14-21/h3-5,7-9,11-15,18H,6,10,16-17H2,1-2H3
• InChIKey: NGLUDLDVLLLDSZ-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide?

The IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide (CID 16841758) is 4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide.

What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide?

The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide is CC(C)c1cccc2sc(N(Cc3ccccn3)C(=O)CCCSc3ccc(F)cc3)nc12.

What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide?

The InChIKey is NGLUDLDVLLLDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3OS2/c1-18(2)22-8-5-9-23-25(22)29-26(33-23)30(17-20-7-3-4-15-28-20)24(31)10-6-16-32-21-13-11-19(27)12-14-21/h3-5,7-9,11-15,18H,6,10,16-17H2,1-2H3.

What are the key properties of 4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide?

4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 479.65 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 16841758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).