[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone

C13H20N2O2S — CID 110197492

IUPAC[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCN(C)[C@@H]1CN(C(=O)c2cccs2)CC[C@@H]1CO
InChIInChI=1S/C13H20N2O2S/c1-14(2)11-8-15(6-5-10(11)9-16)13(17)12-4-3-7-18-12/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyJLVLYTYTKAOFGU-GHMZBOCLSA-N
MW268.38 g/mol
LogP1.13
Rot. Bonds3

About [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone

[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 110197492) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID110197492
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCN(C)[C@@H]1CN(C(=O)c2cccs2)CC[C@@H]1CO
InChIInChI=1S/C13H20N2O2S/c1-14(2)11-8-15(6-5-10(11)9-16)13(17)12-4-3-7-18-12/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyJLVLYTYTKAOFGU-GHMZBOCLSA-N
XLogP1.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone (CID 110197492) is [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone is CN(C)[C@@H]1CN(C(=O)c2cccs2)CC[C@@H]1CO.
What is the InChIKey of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is JLVLYTYTKAOFGU-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-14(2)11-8-15(6-5-10(11)9-16)13(17)12-4-3-7-18-12/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone?
[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 268.38 g/mol, XLogP of 1.13, 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]-thiophen-2-ylmethanone is sourced from PubChem (CID 110197492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).