N-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide

C38H38N10O3S2 — CID 134535582

IUPACN-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide
SMILESNc1ccc(-c2ccc(Nc3ccc(-c4ccoc4)cc3NC(=O)c3nc(N4CCNCC4)cs3)s2)cc1NC(=O)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C38H38N10O3S2/c39-28-4-1-25(20-30(28)44-36(49)26-3-7-33(42-21-26)47-14-10-40-11-15-47)32-6-8-35(53-32)43-29-5-2-24(27-9-18-51-22-27)19-31(29)45-37(50)38-46-34(23-52-38)48-16-12-41-13-17-48/h1-9,18-23,40-41,43H,10-17,39H2,(H,44,49)(H,45,50)
InChIKeyYSCMYXXHAVKWMU-UHFFFAOYSA-N
MW746.92 g/mol
LogP6.18
Rot. Bonds10

About N-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide

N-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide (PubChem CID 134535582) has the molecular formula C38H38N10O3S2 and a molecular weight of 746.92 g/mol. Its IUPAC name is N-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide
PubChem CID134535582
Molecular FormulaC38H38N10O3S2
Molecular Weight746.92 g/mol
Exact Mass746.26
IUPAC NameN-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide
SMILESNc1ccc(-c2ccc(Nc3ccc(-c4ccoc4)cc3NC(=O)c3nc(N4CCNCC4)cs3)s2)cc1NC(=O)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C38H38N10O3S2/c39-28-4-1-25(20-30(28)44-36(49)26-3-7-33(42-21-26)47-14-10-40-11-15-47)32-6-8-35(53-32)43-29-5-2-24(27-9-18-51-22-27)19-31(29)45-37(50)38-46-34(23-52-38)48-16-12-41-13-17-48/h1-9,18-23,40-41,43H,10-17,39H2,(H,44,49)(H,45,50)
InChIKeyYSCMYXXHAVKWMU-UHFFFAOYSA-N
XLogP6.18
TPSA165.71 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500746.92
LogP ≤ 56.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-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-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide (CID 134535582) is N-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide is Nc1ccc(-c2ccc(Nc3ccc(-c4ccoc4)cc3NC(=O)c3nc(N4CCNCC4)cs3)s2)cc1NC(=O)c1ccc(N2CCNCC2)nc1.
What is the InChIKey of N-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide?
The InChIKey is YSCMYXXHAVKWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N10O3S2/c39-28-4-1-25(20-30(28)44-36(49)26-3-7-33(42-21-26)47-14-10-40-11-15-47)32-6-8-35(53-32)43-29-5-2-24(27-9-18-51-22-27)19-31(29)45-37(50)38-46-34(23-52-38)48-16-12-41-13-17-48/h1-9,18-23,40-41,43H,10-17,39H2,(H,44,49)(H,45,50).
What are the key properties of N-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide?
N-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide has a molecular weight of 746.92 g/mol, XLogP of 6.18, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]thiophen-2-yl]amino]-5-(furan-3-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 134535582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).