methyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate

C15H20N4O4S — CID 25028187

IUPACmethyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate
SMILESCOC(=O)C(NC(=O)c1cccnc1)C1(SN=O)CCN(C)CC1
InChIInChI=1S/C15H20N4O4S/c1-19-8-5-15(6-9-19,24-18-22)12(14(21)23-2)17-13(20)11-4-3-7-16-10-11/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,17,20)
InChIKeyKXYXFUWOIZHHJF-UHFFFAOYSA-N
MW352.42 g/mol
LogP1.23
Rot. Bonds6

About methyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate

methyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate (PubChem CID 25028187) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate
PubChem CID25028187
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Namemethyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate
SMILESCOC(=O)C(NC(=O)c1cccnc1)C1(SN=O)CCN(C)CC1
InChIInChI=1S/C15H20N4O4S/c1-19-8-5-15(6-9-19,24-18-22)12(14(21)23-2)17-13(20)11-4-3-7-16-10-11/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,17,20)
InChIKeyKXYXFUWOIZHHJF-UHFFFAOYSA-N
XLogP1.23
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate?
The IUPAC name of methyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate (CID 25028187) is methyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate.
What is the SMILES notation for methyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate?
The canonical SMILES for methyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate is COC(=O)C(NC(=O)c1cccnc1)C1(SN=O)CCN(C)CC1.
What is the InChIKey of methyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate?
The InChIKey is KXYXFUWOIZHHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-19-8-5-15(6-9-19,24-18-22)12(14(21)23-2)17-13(20)11-4-3-7-16-10-11/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,17,20).
What are the key properties of methyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate?
methyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate has a molecular weight of 352.42 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)-2-(pyridine-3-carbonylamino)acetate is sourced from PubChem (CID 25028187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).