4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C26H36FN5O3S — CID 4073704

About 4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 4073704) has the molecular formula C26H36FN5O3S and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 4073704
• Molecular Formula: C26H36FN5O3S
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.25
• IUPAC Name: 4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: CC1CCCCN1CCCNC(=O)Cc1csc(NC(=O)CN(C(=O)c2ccc(F)cc2)C(C)C)n1
• InChI: InChI=1S/C26H36FN5O3S/c1-18(2)32(25(35)20-8-10-21(27)11-9-20)16-24(34)30-26-29-22(17-36-26)15-23(33)28-12-6-14-31-13-5-4-7-19(31)3/h8-11,17-19H,4-7,12-16H2,1-3H3,(H,28,33)(H,29,30,34)
• InChIKey: QZSCXCFQFUMXEU-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 4073704) is 4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is CC1CCCCN1CCCNC(=O)Cc1csc(NC(=O)CN(C(=O)c2ccc(F)cc2)C(C)C)n1.

What is the InChIKey of 4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The InChIKey is QZSCXCFQFUMXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN5O3S/c1-18(2)32(25(35)20-8-10-21(27)11-9-20)16-24(34)30-26-29-22(17-36-26)15-23(33)28-12-6-14-31-13-5-4-7-19(31)3/h8-11,17-19H,4-7,12-16H2,1-3H3,(H,28,33)(H,29,30,34).

What are the key properties of 4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 517.67 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4073704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).