[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

C14H22N2O2S — CID 110197495

IUPAC[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H](CO)[C@H](N(C)C)C2)s1
InChIInChI=1S/C14H22N2O2S/c1-10-4-5-13(19-10)14(18)16-7-6-11(9-17)12(8-16)15(2)3/h4-5,11-12,17H,6-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyUVTINEHJARZLRR-VXGBXAGGSA-N
MW282.41 g/mol
LogP1.44
Rot. Bonds3

About [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 110197495) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID110197495
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H](CO)[C@H](N(C)C)C2)s1
InChIInChI=1S/C14H22N2O2S/c1-10-4-5-13(19-10)14(18)16-7-6-11(9-17)12(8-16)15(2)3/h4-5,11-12,17H,6-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyUVTINEHJARZLRR-VXGBXAGGSA-N
XLogP1.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 110197495) is [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CC[C@H](CO)[C@H](N(C)C)C2)s1.
What is the InChIKey of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is UVTINEHJARZLRR-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-4-5-13(19-10)14(18)16-7-6-11(9-17)12(8-16)15(2)3/h4-5,11-12,17H,6-9H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 282.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 110197495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).