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

C16H22N4OS — CID 95773874

IUPAC(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)[C@H](C)c3ccsc3)C2)n1
InChIInChI=1S/C16H22N4OS/c1-11(14-6-8-22-10-14)16(21)19-7-4-5-15(9-19)20-13(3)17-12(2)18-20/h6,8,10-11,15H,4-5,7,9H2,1-3H3/t11-,15-/m1/s1
InChIKeyGORGOPIIRBILKM-IAQYHMDHSA-N
MW318.45 g/mol
LogP2.92
Rot. Bonds3

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

(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one (PubChem CID 95773874) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one
PubChem CID95773874
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)[C@H](C)c3ccsc3)C2)n1
InChIInChI=1S/C16H22N4OS/c1-11(14-6-8-22-10-14)16(21)19-7-4-5-15(9-19)20-13(3)17-12(2)18-20/h6,8,10-11,15H,4-5,7,9H2,1-3H3/t11-,15-/m1/s1
InChIKeyGORGOPIIRBILKM-IAQYHMDHSA-N
XLogP2.92
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95737246
(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 95736839
(2R)-2-cyclopentyloxy-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95768828
N-[(1S)-1-cyclopentyl-2-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 95736974
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95737221
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95737222
(2S)-1-[(3S)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 95773712
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 119410172
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 95736860
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95736887
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95737234
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95737115

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one?
The IUPAC name of (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one (CID 95773874) is (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one?
The canonical SMILES for (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one is Cc1nc(C)n([C@@H]2CCCN(C(=O)[C@H](C)c3ccsc3)C2)n1.
What is the InChIKey of (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one?
The InChIKey is GORGOPIIRBILKM-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11(14-6-8-22-10-14)16(21)19-7-4-5-15(9-19)20-13(3)17-12(2)18-20/h6,8,10-11,15H,4-5,7,9H2,1-3H3/t11-,15-/m1/s1.
What are the key properties of (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one?
(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one has a molecular weight of 318.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 95773874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).