(2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

C15H20N4OS — CID 95776589

IUPAC(2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESC[C@@H](Cc1cccs1)C(=O)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C15H20N4OS/c1-12(8-14-5-3-7-21-14)15(20)18-6-2-4-13(9-18)19-11-16-10-17-19/h3,5,7,10-13H,2,4,6,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyXCOMGTKXAZJSAS-STQMWFEESA-N
MW304.42 g/mol
LogP2.38
Rot. Bonds4

About (2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

(2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 95776589) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID95776589
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESC[C@@H](Cc1cccs1)C(=O)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C15H20N4OS/c1-12(8-14-5-3-7-21-14)15(20)18-6-2-4-13(9-18)19-11-16-10-17-19/h3,5,7,10-13H,2,4,6,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyXCOMGTKXAZJSAS-STQMWFEESA-N
XLogP2.38
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(2S)-2-methyl-3-thiophen-2-ylpropanoyl]piperidine-3-carboxylic acid
CID 124576808
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 111560882
N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide
CID 95761364
N-[[(3S)-1-[(2R)-2-methyl-3-thiophen-2-ylpropanoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 97216650
2-phenyl-2-pyrrolidin-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 71878582
(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95761478
1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 110235317
2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120668316
1-[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 136761045
2-(2-propan-2-yloxyphenyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736686
(2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736530
(3S)-3-(1,2,4-triazol-1-yl)-N-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]piperidine-1-carboxamide
CID 124608677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (CID 95776589) is (2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is C[C@@H](Cc1cccs1)C(=O)N1CCC[C@H](n2cncn2)C1.
What is the InChIKey of (2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is XCOMGTKXAZJSAS-STQMWFEESA-N. The full InChI is InChI=1S/C15H20N4OS/c1-12(8-14-5-3-7-21-14)15(20)18-6-2-4-13(9-18)19-11-16-10-17-19/h3,5,7,10-13H,2,4,6,8-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of (2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
(2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 304.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95776589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).