N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H20ClF3N4O4S — CID 43914143

About N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 43914143) has the molecular formula C22H20ClF3N4O4S and a molecular weight of 528.94 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 43914143
• Molecular Formula: C22H20ClF3N4O4S
• Molecular Weight: 528.94 g/mol
• Exact Mass: 528.08
• IUPAC Name: N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)c(Cl)c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H20ClF3N4O4S/c23-15-12-14(2-3-16(15)29-5-7-30(8-6-29)20(32)22(24,25)26)27-21(35)28-19(31)13-1-4-17-18(11-13)34-10-9-33-17/h1-4,11-12H,5-10H2,(H2,27,28,31,35)
• InChIKey: LSYOWLUJJJNZFR-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.94
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 43914143) is N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)c(Cl)c1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is LSYOWLUJJJNZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O4S/c23-15-12-14(2-3-16(15)29-5-7-30(8-6-29)20(32)22(24,25)26)27-21(35)28-19(31)13-1-4-17-18(11-13)34-10-9-33-17/h1-4,11-12H,5-10H2,(H2,27,28,31,35).

What are the key properties of N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 528.94 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 43914143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).