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

C19H29N5O4S — CID 118542942

IUPAC3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(CO)CN(CC3CCN(S(C)(=O)=O)CC3)C2=O)c1
InChIInChI=1S/C19H29N5O4S/c1-29(27,28)23-7-5-14(6-8-23)10-22-11-15(13-25)12-24(19(22)26)17-4-2-3-16(9-17)18(20)21/h2-4,9,14-15,25H,5-8,10-13H2,1H3,(H3,20,21)
InChIKeyGSNVFLYCYDLFON-UHFFFAOYSA-N
MW423.54 g/mol
LogP0.49
Rot. Bonds6

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

3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 118542942) has the molecular formula C19H29N5O4S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
PubChem CID118542942
Molecular FormulaC19H29N5O4S
Molecular Weight423.54 g/mol
Exact Mass423.19
IUPAC Name3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(CO)CN(CC3CCN(S(C)(=O)=O)CC3)C2=O)c1
InChIInChI=1S/C19H29N5O4S/c1-29(27,28)23-7-5-14(6-8-23)10-22-11-15(13-25)12-24(19(22)26)17-4-2-3-16(9-17)18(20)21/h2-4,9,14-15,25H,5-8,10-13H2,1H3,(H3,20,21)
InChIKeyGSNVFLYCYDLFON-UHFFFAOYSA-N
XLogP0.49
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(methoxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542839
3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118543023
3-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542830
3-[5-(hydroxymethyl)-2-oxo-3-[[1-(1,2-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542908
3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542927
3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542854
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-[5-[amino(methylsulfonyl)methyl]-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542772
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-[3-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542847
3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542946

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (CID 118542942) is 3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(CO)CN(CC3CCN(S(C)(=O)=O)CC3)C2=O)c1.
What is the InChIKey of 3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The InChIKey is GSNVFLYCYDLFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4S/c1-29(27,28)23-7-5-14(6-8-23)10-22-11-15(13-25)12-24(19(22)26)17-4-2-3-16(9-17)18(20)21/h2-4,9,14-15,25H,5-8,10-13H2,1H3,(H3,20,21).
What are the key properties of 3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 423.54 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 118542942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).