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

C21H29N5O2S — CID 137282022

IUPAC4-(cyclohexylamino)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide
SMILESCC(C)NS(=O)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1
InChIInChI=1S/C21H29N5O2S/c1-14(2)26-29(28)17-10-8-16(9-11-17)25-20(22)19-18(12-13-23-21(19)27)24-15-6-4-3-5-7-15/h8-15,26H,3-7H2,1-2H3,(H2,22,25)(H2,23,24,27)
InChIKeyYTNWUFMKQSAUDD-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.18
Rot. Bonds7

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

4-(cyclohexylamino)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide (PubChem CID 137282022) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide
PubChem CID137282022
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name4-(cyclohexylamino)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide
SMILESCC(C)NS(=O)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1
InChIInChI=1S/C21H29N5O2S/c1-14(2)26-29(28)17-10-8-16(9-11-17)25-20(22)19-18(12-13-23-21(19)27)24-15-6-4-3-5-7-15/h8-15,26H,3-7H2,1-2H3,(H2,22,25)(H2,23,24,27)
InChIKeyYTNWUFMKQSAUDD-UHFFFAOYSA-N
XLogP3.18
TPSA112.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.18
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)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide (CID 137282022) is 4-(cyclohexylamino)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide is CC(C)NS(=O)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1.
What is the InChIKey of 4-(cyclohexylamino)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide?
The InChIKey is YTNWUFMKQSAUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-14(2)26-29(28)17-10-8-16(9-11-17)25-20(22)19-18(12-13-23-21(19)27)24-15-6-4-3-5-7-15/h8-15,26H,3-7H2,1-2H3,(H2,22,25)(H2,23,24,27).
What are the key properties of 4-(cyclohexylamino)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide has a molecular weight of 415.56 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-oxo-N'-(4-propan-2-ylsulfinamoylphenyl)-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).