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

C38H39N11O3S2 — CID 134535414

IUPACN-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide
SMILESCN1CCN(c2cnc(C(=O)Nc3cc(-c4ccc(Nc5ccc(-c6ccoc6)cc5NC(=O)c5ncc(N6CCNCC6)s5)s4)ccc3N)cn2)CC1
InChIInChI=1S/C38H39N11O3S2/c1-47-13-15-48(16-14-47)33-21-41-31(20-42-33)36(50)45-29-19-25(2-4-27(29)39)32-6-7-34(53-32)44-28-5-3-24(26-8-17-52-23-26)18-30(28)46-37(51)38-43-22-35(54-38)49-11-9-40-10-12-49/h2-8,17-23,40,44H,9-16,39H2,1H3,(H,45,50)(H,46,51)
InChIKeyQFKNZNCQGSHLOM-UHFFFAOYSA-N
MW761.94 g/mol
LogP5.91
Rot. Bonds10

About N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-2-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-2-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide (PubChem CID 134535414) 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-2-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide
PubChem CID134535414
Molecular FormulaC38H39N11O3S2
Molecular Weight761.94 g/mol
Exact Mass761.27
IUPAC NameN-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide
SMILESCN1CCN(c2cnc(C(=O)Nc3cc(-c4ccc(Nc5ccc(-c6ccoc6)cc5NC(=O)c5ncc(N6CCNCC6)s5)s4)ccc3N)cn2)CC1
InChIInChI=1S/C38H39N11O3S2/c1-47-13-15-48(16-14-47)33-21-41-31(20-42-33)36(50)45-29-19-25(2-4-27(29)39)32-6-7-34(53-32)44-28-5-3-24(26-8-17-52-23-26)18-30(28)46-37(51)38-43-22-35(54-38)49-11-9-40-10-12-49/h2-8,17-23,40,44H,9-16,39H2,1H3,(H,45,50)(H,46,51)
InChIKeyQFKNZNCQGSHLOM-UHFFFAOYSA-N
XLogP5.91
TPSA169.81 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.94
LogP ≤ 55.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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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-2-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-2-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide (CID 134535414) is N-[2-[[5-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]amino]phenyl]thiophen-2-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-2-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-2-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide is CN1CCN(c2cnc(C(=O)Nc3cc(-c4ccc(Nc5ccc(-c6ccoc6)cc5NC(=O)c5ncc(N6CCNCC6)s5)s4)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-2-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide?
The InChIKey is QFKNZNCQGSHLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N11O3S2/c1-47-13-15-48(16-14-47)33-21-41-31(20-42-33)36(50)45-29-19-25(2-4-27(29)39)32-6-7-34(53-32)44-28-5-3-24(26-8-17-52-23-26)18-30(28)46-37(51)38-43-22-35(54-38)49-11-9-40-10-12-49/h2-8,17-23,40,44H,9-16,39H2,1H3,(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-2-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-2-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-2-yl]amino]-5-(furan-3-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 134535414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).