N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide

C38H39N11O3S2 — CID 139417300

About N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide

N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide (PubChem CID 139417300) has the molecular formula C38H39N11O3S2 and a molecular weight of 761.94 g/mol. Its IUPAC name is N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide
• PubChem CID: 139417300
• Molecular Formula: C38H39N11O3S2
• Molecular Weight: 761.94 g/mol
• Exact Mass: 761.27
• IUPAC Name: N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide
• SMILES: CN1CCN(c2cnc(C(=O)Nc3cc(-c4cc(Nc5ccc(-c6ccoc6)cc5NC(=O)c5ncc(N6CCNCC6)s5)cs4)ccc3N)cn2)CC1
• InChI: InChI=1S/C38H39N11O3S2/c1-47-11-13-48(14-12-47)34-20-41-32(19-42-34)36(50)45-30-17-25(2-4-28(30)39)33-18-27(23-53-33)44-29-5-3-24(26-6-15-52-22-26)16-31(29)46-37(51)38-43-21-35(54-38)49-9-7-40-8-10-49/h2-6,15-23,40,44H,7-14,39H2,1H3,(H,45,50)(H,46,51)
• InChIKey: BSJGTGHEMRPBRA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 169.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.94
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide (CID 139417300) is N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide is CN1CCN(c2cnc(C(=O)Nc3cc(-c4cc(Nc5ccc(-c6ccoc6)cc5NC(=O)c5ncc(N6CCNCC6)s5)cs4)ccc3N)cn2)CC1.

What is the InChIKey of N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide?

The InChIKey is BSJGTGHEMRPBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N11O3S2/c1-47-11-13-48(14-12-47)34-20-41-32(19-42-34)36(50)45-30-17-25(2-4-28(30)39)33-18-27(23-53-33)44-29-5-3-24(26-6-15-52-22-26)16-31(29)46-37(51)38-43-21-35(54-38)49-9-7-40-8-10-49/h2-6,15-23,40,44H,7-14,39H2,1H3,(H,45,50)(H,46,51).

What are the key properties of N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide?

N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide has a molecular weight of 761.94 g/mol, XLogP of 5.91, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-3-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 139417300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).