N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide

C24H30F3N5O2S — CID 145096551

About N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide

N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide (PubChem CID 145096551) has the molecular formula C24H30F3N5O2S and a molecular weight of 509.60 g/mol. Its IUPAC name is N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide
• PubChem CID: 145096551
• Molecular Formula: C24H30F3N5O2S
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.21
• IUPAC Name: N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide
• SMILES: C/C(N)=C/C=C(\N)CNC(=O)c1cc(OC2CCN(CC(F)(F)F)CC2)cc(-c2ncc(C)s2)c1
• InChI: InChI=1S/C24H30F3N5O2S/c1-15(28)3-4-19(29)13-30-22(33)17-9-18(23-31-12-16(2)35-23)11-21(10-17)34-20-5-7-32(8-6-20)14-24(25,26)27/h3-4,9-12,20H,5-8,13-14,28-29H2,1-2H3,(H,30,33)/b15-3-,19-4-
• InChIKey: BFEGHCSHZMKBLM-HFPBZCCOSA-N
• XLogP: 3.96
• TPSA: 106.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide?

The IUPAC name of N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide (CID 145096551) is N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide.

What is the SMILES notation for N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide?

The canonical SMILES for N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide is C/C(N)=C/C=C(\N)CNC(=O)c1cc(OC2CCN(CC(F)(F)F)CC2)cc(-c2ncc(C)s2)c1.

What is the InChIKey of N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide?

The InChIKey is BFEGHCSHZMKBLM-HFPBZCCOSA-N. The full InChI is InChI=1S/C24H30F3N5O2S/c1-15(28)3-4-19(29)13-30-22(33)17-9-18(23-31-12-16(2)35-23)11-21(10-17)34-20-5-7-32(8-6-20)14-24(25,26)27/h3-4,9-12,20H,5-8,13-14,28-29H2,1-2H3,(H,30,33)/b15-3-,19-4-.

What are the key properties of N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide?

N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide has a molecular weight of 509.60 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 145096551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).