4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide

C40H52N14S2 — CID 126555932

About 4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide

4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide (PubChem CID 126555932) has the molecular formula C40H52N14S2 and a molecular weight of 793.09 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide
• PubChem CID: 126555932
• Molecular Formula: C40H52N14S2
• Molecular Weight: 793.09 g/mol
• Exact Mass: 792.39
• IUPAC Name: 4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide
• SMILES: CN1CCC(NNC(=S)N2CCN(C3C=C(NCN4CC/C(=N/NC(=S)N5CCN(c6ccc(N)cc6)CC5)c5ncccc54)C=CC3)CC2)c2ncccc21
• InChI: InChI=1S/C40H52N14S2/c1-49-17-13-33(37-35(49)7-3-15-42-37)45-47-39(55)53-25-21-51(22-26-53)32-6-2-5-30(27-32)44-28-54-18-14-34(38-36(54)8-4-16-43-38)46-48-40(56)52-23-19-50(20-24-52)31-11-9-29(41)10-12-31/h2-5,7-12,15-16,27,32-33,44-45H,6,13-14,17-26,28,41H2,1H3,(H,47,55)(H,48,56)/b46-34-
• InChIKey: BIZPBZGTYCNOIU-WQQAWFGESA-N
• XLogP: 3.01
• TPSA: 131.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.09
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide?

The IUPAC name of 4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide (CID 126555932) is 4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide.

What is the SMILES notation for 4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide?

The canonical SMILES for 4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide is CN1CCC(NNC(=S)N2CCN(C3C=C(NCN4CC/C(=N/NC(=S)N5CCN(c6ccc(N)cc6)CC5)c5ncccc54)C=CC3)CC2)c2ncccc21.

What is the InChIKey of 4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide?

The InChIKey is BIZPBZGTYCNOIU-WQQAWFGESA-N. The full InChI is InChI=1S/C40H52N14S2/c1-49-17-13-33(37-35(49)7-3-15-42-37)45-47-39(55)53-25-21-51(22-26-53)32-6-2-5-30(27-32)44-28-54-18-14-34(38-36(54)8-4-16-43-38)46-48-40(56)52-23-19-50(20-24-52)31-11-9-29(41)10-12-31/h2-5,7-12,15-16,27,32-33,44-45H,6,13-14,17-26,28,41H2,1H3,(H,47,55)(H,48,56)/b46-34-.

What are the key properties of 4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide?

4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide has a molecular weight of 793.09 g/mol, XLogP of 3.01, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide is sourced from PubChem (CID 126555932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).