6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide

C23H26N6O2S — CID 67501582

IUPAC6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(N(C)c4cccs4)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C23H26N6O2S/c1-16(30)28-9-11-29(12-10-28)18-7-5-17(6-8-18)26-21-14-20(19(15-25-21)23(24)31)27(2)22-4-3-13-32-22/h3-8,13-15H,9-12H2,1-2H3,(H2,24,31)(H,25,26)
InChIKeyOHBWCZWLBZVSGT-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.42
Rot. Bonds6

About 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide

6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide (PubChem CID 67501582) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide
PubChem CID67501582
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(N(C)c4cccs4)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C23H26N6O2S/c1-16(30)28-9-11-29(12-10-28)18-7-5-17(6-8-18)26-21-14-20(19(15-25-21)23(24)31)27(2)22-4-3-13-32-22/h3-8,13-15H,9-12H2,1-2H3,(H2,24,31)(H,25,26)
InChIKeyOHBWCZWLBZVSGT-UHFFFAOYSA-N
XLogP3.42
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide?
The IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide (CID 67501582) is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide is CC(=O)N1CCN(c2ccc(Nc3cc(N(C)c4cccs4)c(C(N)=O)cn3)cc2)CC1.
What is the InChIKey of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide?
The InChIKey is OHBWCZWLBZVSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-16(30)28-9-11-29(12-10-28)18-7-5-17(6-8-18)26-21-14-20(19(15-25-21)23(24)31)27(2)22-4-3-13-32-22/h3-8,13-15H,9-12H2,1-2H3,(H2,24,31)(H,25,26).
What are the key properties of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide?
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[methyl(thiophen-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 67501582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).