[4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium

C24H35N4O2S+ — CID 123700440

IUPAC[4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium
SMILESCCN(c1csc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(=[N+](C)C)CC1
InChIInChI=1S/C24H34N4O2S/c1-7-28(19-10-8-18(9-11-19)27(5)6)21-14-31-22(17(21)4)24(30)25-13-20-15(2)12-16(3)26-23(20)29/h12,14,19H,7-11,13H2,1-6H3,(H-,25,26,29,30)/p+1
InChIKeyPIMWEIYDBHZGOK-UHFFFAOYSA-O
MW443.64 g/mol
LogP3.77
Rot. Bonds6

About [4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium

[4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium (PubChem CID 123700440) has the molecular formula C24H35N4O2S+ and a molecular weight of 443.64 g/mol. Its IUPAC name is [4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium
PubChem CID123700440
Molecular FormulaC24H35N4O2S+
Molecular Weight443.64 g/mol
Exact Mass443.25
IUPAC Name[4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium
SMILESCCN(c1csc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(=[N+](C)C)CC1
InChIInChI=1S/C24H34N4O2S/c1-7-28(19-10-8-18(9-11-19)27(5)6)21-14-31-22(17(21)4)24(30)25-13-20-15(2)12-16(3)26-23(20)29/h12,14,19H,7-11,13H2,1-6H3,(H-,25,26,29,30)/p+1
InChIKeyPIMWEIYDBHZGOK-UHFFFAOYSA-O
XLogP3.77
TPSA68.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium?
The IUPAC name of [4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium (CID 123700440) is [4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium.
What is the SMILES notation for [4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium?
The canonical SMILES for [4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium is CCN(c1csc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(=[N+](C)C)CC1.
What is the InChIKey of [4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium?
The InChIKey is PIMWEIYDBHZGOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H34N4O2S/c1-7-28(19-10-8-18(9-11-19)27(5)6)21-14-31-22(17(21)4)24(30)25-13-20-15(2)12-16(3)26-23(20)29/h12,14,19H,7-11,13H2,1-6H3,(H-,25,26,29,30)/p+1.
What are the key properties of [4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium?
[4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium has a molecular weight of 443.64 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylthiophen-3-yl]-ethylamino]cyclohexylidene]-dimethylazanium is sourced from PubChem (CID 123700440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).