(NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide

C13H22N4OS2 — CID 166761117

IUPAC(NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1nc(N2CCCCC2)ns1
InChIInChI=1S/C13H22N4OS2/c1-10(16-20(18)13(2,3)4)11-14-12(15-19-11)17-8-6-5-7-9-17/h5-9H2,1-4H3/b16-10+/t20-/m1/s1
InChIKeyRUVWNMLXEMQMLE-NXZBIGBUSA-N
MW314.48 g/mol
LogP2.80
Rot. Bonds3

About (NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide (PubChem CID 166761117) has the molecular formula C13H22N4OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide
PubChem CID166761117
Molecular FormulaC13H22N4OS2
Molecular Weight314.48 g/mol
Exact Mass314.12
IUPAC Name(NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1nc(N2CCCCC2)ns1
InChIInChI=1S/C13H22N4OS2/c1-10(16-20(18)13(2,3)4)11-14-12(15-19-11)17-8-6-5-7-9-17/h5-9H2,1-4H3/b16-10+/t20-/m1/s1
InChIKeyRUVWNMLXEMQMLE-NXZBIGBUSA-N
XLogP2.80
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide (CID 166761117) is (NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide is C/C(=N\[S@](=O)C(C)(C)C)c1nc(N2CCCCC2)ns1.
What is the InChIKey of (NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide?
The InChIKey is RUVWNMLXEMQMLE-NXZBIGBUSA-N. The full InChI is InChI=1S/C13H22N4OS2/c1-10(16-20(18)13(2,3)4)11-14-12(15-19-11)17-8-6-5-7-9-17/h5-9H2,1-4H3/b16-10+/t20-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide has a molecular weight of 314.48 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[1-(3-piperidin-1-yl-1,2,4-thiadiazol-5-yl)ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 166761117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).