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

C28H28N4O4S — CID 4998426

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

N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 4998426) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 4998426
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)CC2)cc1
• InChI: InChI=1S/C28H28N4O4S/c1-19-2-4-20(5-3-19)27(34)32-14-12-31(13-15-32)23-9-7-22(8-10-23)29-28(37)30-26(33)21-6-11-24-25(18-21)36-17-16-35-24/h2-11,18H,12-17H2,1H3,(H2,29,30,33,37)
• InChIKey: JEGIVXYLHUIWSA-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.86
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-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 4998426) is N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

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

The canonical SMILES for N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)CC2)cc1.

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

The InChIKey is JEGIVXYLHUIWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-19-2-4-20(5-3-19)27(34)32-14-12-31(13-15-32)23-9-7-22(8-10-23)29-28(37)30-26(33)21-6-11-24-25(18-21)36-17-16-35-24/h2-11,18H,12-17H2,1H3,(H2,29,30,33,37).

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

N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 4998426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).