3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C20H20N6O3S2 — CID 135959209

IUPAC3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c([C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C20H20N6O3S2/c27-20-17-19(26(24-23-17)12-14-6-2-1-3-7-14)21-18(22-20)15-8-4-10-25(13-15)31(28,29)16-9-5-11-30-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,21,22,27)/t15-/m1/s1
InChIKeyKIIPUHAXEIHPBM-OAHLLOKOSA-N
MW456.55 g/mol
LogP2.19
Rot. Bonds5

About 3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135959209) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135959209
Molecular FormulaC20H20N6O3S2
Molecular Weight456.55 g/mol
Exact Mass456.10
IUPAC Name3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c([C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C20H20N6O3S2/c27-20-17-19(26(24-23-17)12-14-6-2-1-3-7-14)21-18(22-20)15-8-4-10-25(13-15)31(28,29)16-9-5-11-30-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,21,22,27)/t15-/m1/s1
InChIKeyKIIPUHAXEIHPBM-OAHLLOKOSA-N
XLogP2.19
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136911456
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584592
3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887427
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477694
2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 136811063
3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477701
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399300
3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135462769
5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584562
3-benzyl-5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624189
3-benzyl-5-(1-butanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477756
3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135906725

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135959209) is 3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c([C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KIIPUHAXEIHPBM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c27-20-17-19(26(24-23-17)12-14-6-2-1-3-7-14)21-18(22-20)15-8-4-10-25(13-15)31(28,29)16-9-5-11-30-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,21,22,27)/t15-/m1/s1.
What are the key properties of 3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 456.55 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135959209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).