3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide

C20H27N7OS — CID 123397807

IUPAC3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(C)CN(C3CCN(Sc4cn[nH]c4)CC3)C2=O)c1
InChIInChI=1S/C20H27N7OS/c1-14-12-26(16-5-7-25(8-6-16)29-18-10-23-24-11-18)20(28)27(13-14)17-4-2-3-15(9-17)19(21)22/h2-4,9-11,14,16H,5-8,12-13H2,1H3,(H3,21,22)(H,23,24)
InChIKeyLOJTXUHOFFUFFF-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.74
Rot. Bonds5

About 3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide

3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 123397807) has the molecular formula C20H27N7OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide
PubChem CID123397807
Molecular FormulaC20H27N7OS
Molecular Weight413.55 g/mol
Exact Mass413.20
IUPAC Name3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(C)CN(C3CCN(Sc4cn[nH]c4)CC3)C2=O)c1
InChIInChI=1S/C20H27N7OS/c1-14-12-26(16-5-7-25(8-6-16)29-18-10-23-24-11-18)20(28)27(13-14)17-4-2-3-15(9-17)19(21)22/h2-4,9-11,14,16H,5-8,12-13H2,1H3,(H3,21,22)(H,23,24)
InChIKeyLOJTXUHOFFUFFF-UHFFFAOYSA-N
XLogP2.74
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.74
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1-benzylsulfanylpiperidin-4-yl)-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 123638556
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-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118543002
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-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548759
3-[5-(methoxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542839
3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548775
3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542942
3-(2-formylpiperidin-1-yl)benzenecarboximidamide
CID 142030266
3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide
CID 68831352
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-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118543023

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide (CID 123397807) is 3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(C)CN(C3CCN(Sc4cn[nH]c4)CC3)C2=O)c1.
What is the InChIKey of 3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide?
The InChIKey is LOJTXUHOFFUFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7OS/c1-14-12-26(16-5-7-25(8-6-16)29-18-10-23-24-11-18)20(28)27(13-14)17-4-2-3-15(9-17)19(21)22/h2-4,9-11,14,16H,5-8,12-13H2,1H3,(H3,21,22)(H,23,24).
What are the key properties of 3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide?
3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 413.55 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-oxo-3-[1-(1H-pyrazol-4-ylsulfanyl)piperidin-4-yl]-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 123397807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).