(E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide

C30H38N4O2S — CID 153371584

IUPAC(E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NC(C)(C)CCO)c1ccc(C2=CC3=CC=C(N4CCN(C)CC4)CC3(C)C=C2)s1
InChIInChI=1S/C30H38N4O2S/c1-21(25(20-31)28(36)32-29(2,3)12-17-35)26-8-9-27(37-26)22-10-11-30(4)19-24(7-6-23(30)18-22)34-15-13-33(5)14-16-34/h6-11,18,35H,12-17,19H2,1-5H3,(H,32,36)/b25-21+
InChIKeyBHVIBLOYVQLXAD-NJNXFGOHSA-N
MW518.73 g/mol
LogP4.74
Rot. Bonds7

About (E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide

(E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide (PubChem CID 153371584) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is (E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide
PubChem CID153371584
Molecular FormulaC30H38N4O2S
Molecular Weight518.73 g/mol
Exact Mass518.27
IUPAC Name(E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NC(C)(C)CCO)c1ccc(C2=CC3=CC=C(N4CCN(C)CC4)CC3(C)C=C2)s1
InChIInChI=1S/C30H38N4O2S/c1-21(25(20-31)28(36)32-29(2,3)12-17-35)26-8-9-27(37-26)22-10-11-30(4)19-24(7-6-23(30)18-22)34-15-13-33(5)14-16-34/h6-11,18,35H,12-17,19H2,1-5H3,(H,32,36)/b25-21+
InChIKeyBHVIBLOYVQLXAD-NJNXFGOHSA-N
XLogP4.74
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.73
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide?
The IUPAC name of (E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide (CID 153371584) is (E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide.
What is the SMILES notation for (E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide?
The canonical SMILES for (E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide is C/C(=C(/C#N)C(=O)NC(C)(C)CCO)c1ccc(C2=CC3=CC=C(N4CCN(C)CC4)CC3(C)C=C2)s1.
What is the InChIKey of (E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide?
The InChIKey is BHVIBLOYVQLXAD-NJNXFGOHSA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-21(25(20-31)28(36)32-29(2,3)12-17-35)26-8-9-27(37-26)22-10-11-30(4)19-24(7-6-23(30)18-22)34-15-13-33(5)14-16-34/h6-11,18,35H,12-17,19H2,1-5H3,(H,32,36)/b25-21+.
What are the key properties of (E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide?
(E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide has a molecular weight of 518.73 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4a-methyl-6-(4-methylpiperazin-1-yl)-5H-naphthalen-2-yl]thiophen-2-yl]-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)but-2-enamide is sourced from PubChem (CID 153371584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).