2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

C28H29ClFN5O2S — CID 144898628

About 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide (PubChem CID 144898628) has the molecular formula C28H29ClFN5O2S and a molecular weight of 554.09 g/mol. Its IUPAC name is 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
• PubChem CID: 144898628
• Molecular Formula: C28H29ClFN5O2S
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.17
• IUPAC Name: 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
• SMILES: C=C/C=C\C(=C)OC1CCN(C(CNC(=O)c2cc(-c3ncc(F)cn3)ccc2Cl)c2scnc2C)CC1
• InChI: InChI=1S/C28H29ClFN5O2S/c1-4-5-6-18(2)37-22-9-11-35(12-10-22)25(26-19(3)34-17-38-26)16-33-28(36)23-13-20(7-8-24(23)29)27-31-14-21(30)15-32-27/h4-8,13-15,17,22,25H,1-2,9-12,16H2,3H3,(H,33,36)/b6-5-
• InChIKey: MGYDVXSYTTZBSB-WAYWQWQTSA-N
• XLogP: 5.91
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide?

The IUPAC name of 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide (CID 144898628) is 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide.

What is the SMILES notation for 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide?

The canonical SMILES for 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide is C=C/C=C\C(=C)OC1CCN(C(CNC(=O)c2cc(-c3ncc(F)cn3)ccc2Cl)c2scnc2C)CC1.

What is the InChIKey of 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide?

The InChIKey is MGYDVXSYTTZBSB-WAYWQWQTSA-N. The full InChI is InChI=1S/C28H29ClFN5O2S/c1-4-5-6-18(2)37-22-9-11-35(12-10-22)25(26-19(3)34-17-38-26)16-33-28(36)23-13-20(7-8-24(23)29)27-31-14-21(30)15-32-27/h4-8,13-15,17,22,25H,1-2,9-12,16H2,3H3,(H,33,36)/b6-5-.

What are the key properties of 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide?

2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide has a molecular weight of 554.09 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-(5-fluoropyrimidin-2-yl)-N-[2-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypiperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 144898628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).