bis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone

C21H28N2O3S2 — CID 50896427

IUPACbis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone
SMILESCN1CCC(O)(c2ccsc2C(=O)c2sccc2C2(O)CCN(C)CC2)CC1
InChIInChI=1S/C21H28N2O3S2/c1-22-9-5-20(25,6-10-22)15-3-13-27-18(15)17(24)19-16(4-14-28-19)21(26)7-11-23(2)12-8-21/h3-4,13-14,25-26H,5-12H2,1-2H3
InChIKeyXEEYOXAHXYCMEH-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.87
Rot. Bonds4

About bis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone

bis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone (PubChem CID 50896427) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is bis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone.

Molecular Properties

Compound Namebis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone
PubChem CID50896427
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Namebis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone
SMILESCN1CCC(O)(c2ccsc2C(=O)c2sccc2C2(O)CCN(C)CC2)CC1
InChIInChI=1S/C21H28N2O3S2/c1-22-9-5-20(25,6-10-22)15-3-13-27-18(15)17(24)19-16(4-14-28-19)21(26)7-11-23(2)12-8-21/h3-4,13-14,25-26H,5-12H2,1-2H3
InChIKeyXEEYOXAHXYCMEH-UHFFFAOYSA-N
XLogP2.87
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-benzothiophen-7-yl)-1-methylpiperidin-4-ol
CID 81142371
1-[2-(4-hydroxy-1-methylpiperidin-4-yl)phenyl]ethanone
CID 105493011
tert-butyl 4-(1-benzothiophen-7-yl)-4-hydroxypiperidine-1-carboxylate
CID 12045540
1-methyl-3-thiophen-2-ylpyrrolidin-3-ol
CID 62976900
3-chloro-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]thiophene-2-carboxamide
CID 129486594
4-(2-bromophenyl)-1-methylpiperidin-4-ol
CID 53417639
3-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 17221108
2-(3-hydroxy-1-methylpiperidin-3-yl)thiophene-3-carboxylic acid
CID 107432478
4-(2,5-difluorophenyl)-1-methylpiperidin-4-ol
CID 12694024
4-(3-chloro-2-methylphenyl)-1-methylpiperidin-4-ol
CID 83824769
4-(5-bromo-2-fluorophenyl)-1-methylpiperidin-4-ol
CID 79742352
benzoic acid;1,4-dimethylpiperazine
CID 166460840

Frequently Asked Questions

What is the IUPAC name of bis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone?
The IUPAC name of bis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone (CID 50896427) is bis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone.
What is the SMILES notation for bis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone?
The canonical SMILES for bis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone is CN1CCC(O)(c2ccsc2C(=O)c2sccc2C2(O)CCN(C)CC2)CC1.
What is the InChIKey of bis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone?
The InChIKey is XEEYOXAHXYCMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-22-9-5-20(25,6-10-22)15-3-13-27-18(15)17(24)19-16(4-14-28-19)21(26)7-11-23(2)12-8-21/h3-4,13-14,25-26H,5-12H2,1-2H3.
What are the key properties of bis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone?
bis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone has a molecular weight of 420.60 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 50896427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).