2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide

C18H22N2O3S — CID 124625545

IUPAC2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide
SMILESCN1CCC[C@@H](CNC(=O)c2cccc(O)c2O)[C@@H]1c1cccs1
InChIInChI=1S/C18H22N2O3S/c1-20-9-3-5-12(16(20)15-8-4-10-24-15)11-19-18(23)13-6-2-7-14(21)17(13)22/h2,4,6-8,10,12,16,21-22H,3,5,9,11H2,1H3,(H,19,23)/t12-,16+/m0/s1
InChIKeyBXLSOHHDSPUHFN-BLLLJJGKSA-N
MW346.45 g/mol
LogP2.97
Rot. Bonds4

About 2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide

2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide (PubChem CID 124625545) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide
PubChem CID124625545
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide
SMILESCN1CCC[C@@H](CNC(=O)c2cccc(O)c2O)[C@@H]1c1cccs1
InChIInChI=1S/C18H22N2O3S/c1-20-9-3-5-12(16(20)15-8-4-10-24-15)11-19-18(23)13-6-2-7-14(21)17(13)22/h2,4,6-8,10,12,16,21-22H,3,5,9,11H2,1H3,(H,19,23)/t12-,16+/m0/s1
InChIKeyBXLSOHHDSPUHFN-BLLLJJGKSA-N
XLogP2.97
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
CID 129378000
1-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 129378110
6-chloro-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methylamino]pyridazine-4-carboxamide
CID 133340874
N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441562
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide
CID 167867938
2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111666751
1,3-diethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111464905
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109468851
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 119141797
3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111666022
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111666930
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666158

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide?
The IUPAC name of 2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide (CID 124625545) is 2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide.
What is the SMILES notation for 2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide?
The canonical SMILES for 2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide is CN1CCC[C@@H](CNC(=O)c2cccc(O)c2O)[C@@H]1c1cccs1.
What is the InChIKey of 2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide?
The InChIKey is BXLSOHHDSPUHFN-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-20-9-3-5-12(16(20)15-8-4-10-24-15)11-19-18(23)13-6-2-7-14(21)17(13)22/h2,4,6-8,10,12,16,21-22H,3,5,9,11H2,1H3,(H,19,23)/t12-,16+/m0/s1.
What are the key properties of 2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide?
2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide has a molecular weight of 346.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide is sourced from PubChem (CID 124625545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).