N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide

C30H28F3N7O3S — CID 141296897

About N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide

N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide (PubChem CID 141296897) has the molecular formula C30H28F3N7O3S and a molecular weight of 623.66 g/mol. Its IUPAC name is N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide
• PubChem CID: 141296897
• Molecular Formula: C30H28F3N7O3S
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.19
• IUPAC Name: N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide
• SMILES: O=C(CN1CCN(Cc2csc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)n2)CC1)N/N=C/c1cc(F)c(F)cc1O
• InChI: InChI=1S/C30H28F3N7O3S/c31-21-2-1-3-23(13-21)37-30(43)36-22-6-4-19(5-7-22)29-35-24(18-44-29)16-39-8-10-40(11-9-39)17-28(42)38-34-15-20-12-25(32)26(33)14-27(20)41/h1-7,12-15,18,41H,8-11,16-17H2,(H,38,42)(H2,36,37,43)/b34-15+
• InChIKey: SXKOYHZYHYBYRJ-PUHLOBNQSA-N
• XLogP: 4.84
• TPSA: 122.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide (CID 141296897) is N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2csc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)n2)CC1)N/N=C/c1cc(F)c(F)cc1O.

What is the InChIKey of N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide?

The InChIKey is SXKOYHZYHYBYRJ-PUHLOBNQSA-N. The full InChI is InChI=1S/C30H28F3N7O3S/c31-21-2-1-3-23(13-21)37-30(43)36-22-6-4-19(5-7-22)29-35-24(18-44-29)16-39-8-10-40(11-9-39)17-28(42)38-34-15-20-12-25(32)26(33)14-27(20)41/h1-7,12-15,18,41H,8-11,16-17H2,(H,38,42)(H2,36,37,43)/b34-15+.

What are the key properties of N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide?

N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide has a molecular weight of 623.66 g/mol, XLogP of 4.84, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 141296897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).