5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione

C18H27N6O2S2+ — CID 7248954

IUPAC5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESCc1cc(SCc2nn(C[NH+]3CCOCC3)c(=S)o2)nc(N2CCCCC2)n1
InChIInChI=1S/C18H26N6O2S2/c1-14-11-16(20-17(19-14)23-5-3-2-4-6-23)28-12-15-21-24(18(27)26-15)13-22-7-9-25-10-8-22/h11H,2-10,12-13H2,1H3/p+1
InChIKeyZNANZHBNMBCDOT-UHFFFAOYSA-O
MW423.59 g/mol
LogP1.46
Rot. Bonds6

About 5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione

5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 7248954) has the molecular formula C18H27N6O2S2+ and a molecular weight of 423.59 g/mol. Its IUPAC name is 5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione
PubChem CID7248954
Molecular FormulaC18H27N6O2S2+
Molecular Weight423.59 g/mol
Exact Mass423.16
IUPAC Name5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESCc1cc(SCc2nn(C[NH+]3CCOCC3)c(=S)o2)nc(N2CCCCC2)n1
InChIInChI=1S/C18H26N6O2S2/c1-14-11-16(20-17(19-14)23-5-3-2-4-6-23)28-12-15-21-24(18(27)26-15)13-22-7-9-25-10-8-22/h11H,2-10,12-13H2,1H3/p+1
InChIKeyZNANZHBNMBCDOT-UHFFFAOYSA-O
XLogP1.46
TPSA73.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione (CID 7248954) is 5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione is Cc1cc(SCc2nn(C[NH+]3CCOCC3)c(=S)o2)nc(N2CCCCC2)n1.
What is the InChIKey of 5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is ZNANZHBNMBCDOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N6O2S2/c1-14-11-16(20-17(19-14)23-5-3-2-4-6-23)28-12-15-21-24(18(27)26-15)13-22-7-9-25-10-8-22/h11H,2-10,12-13H2,1H3/p+1.
What are the key properties of 5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 423.59 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-3-(morpholin-4-ium-4-ylmethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 7248954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).