4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide

C23H33N5O2S — CID 137172827

IUPAC4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)CS(=O)NCc1cccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)c1
InChIInChI=1S/C23H33N5O2S/c1-16(2)15-31(30)26-14-17-7-6-10-19(13-17)28-22(24)21-20(11-12-25-23(21)29)27-18-8-4-3-5-9-18/h6-7,10-13,16,18,26H,3-5,8-9,14-15H2,1-2H3,(H2,24,28)(H2,25,27,29)
InChIKeyGONQKEVAWOBYBV-UHFFFAOYSA-N
MW443.62 g/mol
LogP3.57
Rot. Bonds9

About 4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide

4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137172827) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137172827
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)CS(=O)NCc1cccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)c1
InChIInChI=1S/C23H33N5O2S/c1-16(2)15-31(30)26-14-17-7-6-10-19(13-17)28-22(24)21-20(11-12-25-23(21)29)27-18-8-4-3-5-9-18/h6-7,10-13,16,18,26H,3-5,8-9,14-15H2,1-2H3,(H2,24,28)(H2,25,27,29)
InChIKeyGONQKEVAWOBYBV-UHFFFAOYSA-N
XLogP3.57
TPSA112.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.57
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 4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137172827) is 4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide is CC(C)CS(=O)NCc1cccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)c1.
What is the InChIKey of 4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is GONQKEVAWOBYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-16(2)15-31(30)26-14-17-7-6-10-19(13-17)28-22(24)21-20(11-12-25-23(21)29)27-18-8-4-3-5-9-18/h6-7,10-13,16,18,26H,3-5,8-9,14-15H2,1-2H3,(H2,24,28)(H2,25,27,29).
What are the key properties of 4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 443.62 g/mol, XLogP of 3.57, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-[3-[(2-methylpropylsulfinylamino)methyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137172827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).