N'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide

C25H29N5O2S — CID 137282050

IUPACN'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(S(=O)NCc2ccccc2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C25H29N5O2S/c26-24(23-22(15-16-27-25(23)31)29-19-9-5-2-6-10-19)30-20-11-13-21(14-12-20)33(32)28-17-18-7-3-1-4-8-18/h1,3-4,7-8,11-16,19,28H,2,5-6,9-10,17H2,(H2,26,30)(H2,27,29,31)
InChIKeyTUMVQMWVQGHEBG-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.97
Rot. Bonds8

About N'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide

N'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282050) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282050
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(S(=O)NCc2ccccc2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C25H29N5O2S/c26-24(23-22(15-16-27-25(23)31)29-19-9-5-2-6-10-19)30-20-11-13-21(14-12-20)33(32)28-17-18-7-3-1-4-8-18/h1,3-4,7-8,11-16,19,28H,2,5-6,9-10,17H2,(H2,26,30)(H2,27,29,31)
InChIKeyTUMVQMWVQGHEBG-UHFFFAOYSA-N
XLogP3.97
TPSA112.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (CID 137282050) is N'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc(S(=O)NCc2ccccc2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of N'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is TUMVQMWVQGHEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c26-24(23-22(15-16-27-25(23)31)29-19-9-5-2-6-10-19)30-20-11-13-21(14-12-20)33(32)28-17-18-7-3-1-4-8-18/h1,3-4,7-8,11-16,19,28H,2,5-6,9-10,17H2,(H2,26,30)(H2,27,29,31).
What are the key properties of N'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
N'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 463.61 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-benzylsulfinamoylphenyl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).