3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide

C24H31N5OS — CID 123638556

IUPAC3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(C)CN(C3CCN(SCc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C24H31N5OS/c1-18-15-28(24(30)29(16-18)22-9-5-8-20(14-22)23(25)26)21-10-12-27(13-11-21)31-17-19-6-3-2-4-7-19/h2-9,14,18,21H,10-13,15-17H2,1H3,(H3,25,26)
InChIKeyGWUDXLVOOGSFBE-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.16
Rot. Bonds6

About 3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide

3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 123638556) has the molecular formula C24H31N5OS and a molecular weight of 437.61 g/mol. Its IUPAC name is 3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
PubChem CID123638556
Molecular FormulaC24H31N5OS
Molecular Weight437.61 g/mol
Exact Mass437.22
IUPAC Name3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(C)CN(C3CCN(SCc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C24H31N5OS/c1-18-15-28(24(30)29(16-18)22-9-5-8-20(14-22)23(25)26)21-10-12-27(13-11-21)31-17-19-6-3-2-4-7-19/h2-9,14,18,21H,10-13,15-17H2,1H3,(H3,25,26)
InChIKeyGWUDXLVOOGSFBE-UHFFFAOYSA-N
XLogP4.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 123397807
3-[3-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542847
3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118543002
3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548759
3-(2-formylpiperidin-1-yl)benzenecarboximidamide
CID 142030266
3-[5-[amino(methylsulfonyl)methyl]-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542772
3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548775
3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542818
3-[5-methyl-3-[[1-(1,2-oxazol-4-ylsulfonyl)piperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542945
3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714
3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548761
3-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542830

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (CID 123638556) is 3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(C)CN(C3CCN(SCc4ccccc4)CC3)C2=O)c1.
What is the InChIKey of 3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The InChIKey is GWUDXLVOOGSFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5OS/c1-18-15-28(24(30)29(16-18)22-9-5-8-20(14-22)23(25)26)21-10-12-27(13-11-21)31-17-19-6-3-2-4-7-19/h2-9,14,18,21H,10-13,15-17H2,1H3,(H3,25,26).
What are the key properties of 3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 437.61 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 123638556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).