3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride

C24H28ClN5O3S — CID 153329201

IUPAC3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.O=C1CCC(n2cc(-c3cscc3OCc3ccc(CN4CCCCC4)cc3)nn2)C(=O)N1
InChIInChI=1S/C24H27N5O3S.ClH/c30-23-9-8-21(24(31)25-23)29-13-20(26-27-29)19-15-33-16-22(19)32-14-18-6-4-17(5-7-18)12-28-10-2-1-3-11-28;/h4-7,13,15-16,21H,1-3,8-12,14H2,(H,25,30,31);1H
InChIKeyZKADAAVXJWMTBB-UHFFFAOYSA-N
MW502.04 g/mol
LogP3.97
Rot. Bonds7

About 3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride

3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 153329201) has the molecular formula C24H28ClN5O3S and a molecular weight of 502.04 g/mol. Its IUPAC name is 3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride
PubChem CID153329201
Molecular FormulaC24H28ClN5O3S
Molecular Weight502.04 g/mol
Exact Mass501.16
IUPAC Name3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.O=C1CCC(n2cc(-c3cscc3OCc3ccc(CN4CCCCC4)cc3)nn2)C(=O)N1
InChIInChI=1S/C24H27N5O3S.ClH/c30-23-9-8-21(24(31)25-23)29-13-20(26-27-29)19-15-33-16-22(19)32-14-18-6-4-17(5-7-18)12-28-10-2-1-3-11-28;/h4-7,13,15-16,21H,1-3,8-12,14H2,(H,25,30,31);1H
InChIKeyZKADAAVXJWMTBB-UHFFFAOYSA-N
XLogP3.97
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione
CID 150374179
3-[4-[4-[[4-(2-morpholin-4-ylethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione
CID 150892676
morpholine;3-[4-[4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione
CID 175493438
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
(3R)-3-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140915014
3-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389290
3-(4-thiophen-2-yltriazol-1-yl)piperidine-2,6-dione
CID 150360407
(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334664
3-[1,4,5,6-tetradeuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582828
3-[7-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67336136
2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]-N-[4-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]phenyl]acetamide
CID 177059983
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione
CID 170002551

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride (CID 153329201) is 3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride is Cl.O=C1CCC(n2cc(-c3cscc3OCc3ccc(CN4CCCCC4)cc3)nn2)C(=O)N1.
What is the InChIKey of 3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is ZKADAAVXJWMTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S.ClH/c30-23-9-8-21(24(31)25-23)29-13-20(26-27-29)19-15-33-16-22(19)32-14-18-6-4-17(5-7-18)12-28-10-2-1-3-11-28;/h4-7,13,15-16,21H,1-3,8-12,14H2,(H,25,30,31);1H.
What are the key properties of 3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride?
3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 502.04 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 153329201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).