4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride

C22H31ClN4O2S — CID 45263938

IUPAC4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride
SMILESCC1(C)CC(=O)N(CCCCN2CCN(c3nccc4sccc34)CC2)C(=O)C1.Cl
InChIInChI=1S/C22H30N4O2S.ClH/c1-22(2)15-19(27)26(20(28)16-22)9-4-3-8-24-10-12-25(13-11-24)21-17-6-14-29-18(17)5-7-23-21;/h5-7,14H,3-4,8-13,15-16H2,1-2H3;1H
InChIKeyLKONUDUCJRIXER-UHFFFAOYSA-N
MW451.04 g/mol
LogP3.80
Rot. Bonds6

About 4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride

4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride (PubChem CID 45263938) has the molecular formula C22H31ClN4O2S and a molecular weight of 451.04 g/mol. Its IUPAC name is 4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride
PubChem CID45263938
Molecular FormulaC22H31ClN4O2S
Molecular Weight451.04 g/mol
Exact Mass450.19
IUPAC Name4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride
SMILESCC1(C)CC(=O)N(CCCCN2CCN(c3nccc4sccc34)CC2)C(=O)C1.Cl
InChIInChI=1S/C22H30N4O2S.ClH/c1-22(2)15-19(27)26(20(28)16-22)9-4-3-8-24-10-12-25(13-11-24)21-17-6-14-29-18(17)5-7-23-21;/h5-7,14H,3-4,8-13,15-16H2,1-2H3;1H
InChIKeyLKONUDUCJRIXER-UHFFFAOYSA-N
XLogP3.80
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.04
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride (CID 45263938) is 4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride is CC1(C)CC(=O)N(CCCCN2CCN(c3nccc4sccc34)CC2)C(=O)C1.Cl.
What is the InChIKey of 4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride?
The InChIKey is LKONUDUCJRIXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S.ClH/c1-22(2)15-19(27)26(20(28)16-22)9-4-3-8-24-10-12-25(13-11-24)21-17-6-14-29-18(17)5-7-23-21;/h5-7,14H,3-4,8-13,15-16H2,1-2H3;1H.
What are the key properties of 4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride?
4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride has a molecular weight of 451.04 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 45263938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).