N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide

C27H31F3N4O5S — CID 20815542

About N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide

N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide (PubChem CID 20815542) has the molecular formula C27H31F3N4O5S and a molecular weight of 580.63 g/mol. Its IUPAC name is N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide
• PubChem CID: 20815542
• Molecular Formula: C27H31F3N4O5S
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.20
• IUPAC Name: N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide
• SMILES: CCCCNC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\C(=O)c1ccc(OC)cc1OC
• InChI: InChI=1S/C27H31F3N4O5S/c1-4-5-13-31-25(36)32-14-6-15-34-22(18-7-9-19(10-8-18)39-27(28,29)30)17-40-26(34)33-24(35)21-12-11-20(37-2)16-23(21)38-3/h7-12,16-17H,4-6,13-15H2,1-3H3,(H2,31,32,36)/b33-26-
• InChIKey: VPKRYCQZZSOYTC-MKFPQRGTSA-N
• XLogP: 5.36
• TPSA: 103.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide?

The IUPAC name of N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide (CID 20815542) is N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide.

What is the SMILES notation for N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide?

The canonical SMILES for N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide is CCCCNC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\C(=O)c1ccc(OC)cc1OC.

What is the InChIKey of N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide?

The InChIKey is VPKRYCQZZSOYTC-MKFPQRGTSA-N. The full InChI is InChI=1S/C27H31F3N4O5S/c1-4-5-13-31-25(36)32-14-6-15-34-22(18-7-9-19(10-8-18)39-27(28,29)30)17-40-26(34)33-24(35)21-12-11-20(37-2)16-23(21)38-3/h7-12,16-17H,4-6,13-15H2,1-3H3,(H2,31,32,36)/b33-26-.

What are the key properties of N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide?

N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide has a molecular weight of 580.63 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide is sourced from PubChem (CID 20815542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).