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

C23H26N6O2S — CID 67501584

IUPAC6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccs4)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C23H26N6O2S/c1-16(30)28-8-10-29(11-9-28)18-6-4-17(5-7-18)27-22-13-21(20(15-26-22)23(24)31)25-14-19-3-2-12-32-19/h2-7,12-13,15H,8-11,14H2,1H3,(H2,24,31)(H2,25,26,27)
InChIKeyLVEYHFNMPRERGJ-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.27
Rot. Bonds7

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

6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide (PubChem CID 67501584) 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-(thiophen-2-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
PubChem CID67501584
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccs4)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C23H26N6O2S/c1-16(30)28-8-10-29(11-9-28)18-6-4-17(5-7-18)27-22-13-21(20(15-26-22)23(24)31)25-14-19-3-2-12-32-19/h2-7,12-13,15H,8-11,14H2,1H3,(H2,24,31)(H2,25,26,27)
InChIKeyLVEYHFNMPRERGJ-UHFFFAOYSA-N
XLogP3.27
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
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-(thiophen-2-ylmethylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide (CID 67501584) is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide is CC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccs4)c(C(N)=O)cn3)cc2)CC1.
What is the InChIKey of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide?
The InChIKey is LVEYHFNMPRERGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-16(30)28-8-10-29(11-9-28)18-6-4-17(5-7-18)27-22-13-21(20(15-26-22)23(24)31)25-14-19-3-2-12-32-19/h2-7,12-13,15H,8-11,14H2,1H3,(H2,24,31)(H2,25,26,27).
What are the key properties of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide?
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 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-(thiophen-2-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 67501584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).