1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

C16H22N4OS — CID 95736887

IUPAC1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)CCc3cccs3)C2)n1
InChIInChI=1S/C16H22N4OS/c1-12-17-13(2)20(18-12)14-5-3-9-19(11-14)16(21)8-7-15-6-4-10-22-15/h4,6,10,14H,3,5,7-9,11H2,1-2H3/t14-/m1/s1
InChIKeyBKZUOLIDLDLGAT-CQSZACIVSA-N
MW318.45 g/mol
LogP2.75
Rot. Bonds4

About 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 95736887) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID95736887
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)CCc3cccs3)C2)n1
InChIInChI=1S/C16H22N4OS/c1-12-17-13(2)20(18-12)14-5-3-9-19(11-14)16(21)8-7-15-6-4-10-22-15/h4,6,10,14H,3,5,7-9,11H2,1-2H3/t14-/m1/s1
InChIKeyBKZUOLIDLDLGAT-CQSZACIVSA-N
XLogP2.75
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95606708
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95280551
1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95578538
[3-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-oxopropyl]urea
CID 95750487
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95737013
1-[(3R)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124981783
2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95737201
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone
CID 95737187
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421
1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95736870
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849723

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 95736887) is 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is Cc1nc(C)n([C@@H]2CCCN(C(=O)CCc3cccs3)C2)n1.
What is the InChIKey of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is BKZUOLIDLDLGAT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12-17-13(2)20(18-12)14-5-3-9-19(11-14)16(21)8-7-15-6-4-10-22-15/h4,6,10,14H,3,5,7-9,11H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 318.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 95736887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).