4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide

C23H21ClFN5O2S — CID 11496780

About 4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide

4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 11496780) has the molecular formula C23H21ClFN5O2S and a molecular weight of 485.97 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 11496780
• Molecular Formula: C23H21ClFN5O2S
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.11
• IUPAC Name: 4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide
• SMILES: O=C(Nc1nc(COc2ccc(CCCCn3ccnn3)cc2)cs1)c1ccc(Cl)cc1F
• InChI: InChI=1S/C23H21ClFN5O2S/c24-17-6-9-20(21(25)13-17)22(31)28-23-27-18(15-33-23)14-32-19-7-4-16(5-8-19)3-1-2-11-30-12-10-26-29-30/h4-10,12-13,15H,1-3,11,14H2,(H,27,28,31)
• InChIKey: BWRGPVHRCGWEDW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide (CID 11496780) is 4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(COc2ccc(CCCCn3ccnn3)cc2)cs1)c1ccc(Cl)cc1F.

What is the InChIKey of 4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is BWRGPVHRCGWEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2S/c24-17-6-9-20(21(25)13-17)22(31)28-23-27-18(15-33-23)14-32-19-7-4-16(5-8-19)3-1-2-11-30-12-10-26-29-30/h4-10,12-13,15H,1-3,11,14H2,(H,27,28,31).

What are the key properties of 4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide?

4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 485.97 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-fluoro-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 11496780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).