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

C21H29ClN4O2S — CID 45263941

IUPAC4-methyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride
SMILESCC1CC(=O)N(CCCCN2CCN(c3nccc4sccc34)CC2)C(=O)C1.Cl
InChIInChI=1S/C21H28N4O2S.ClH/c1-16-14-19(26)25(20(27)15-16)8-3-2-7-23-9-11-24(12-10-23)21-17-5-13-28-18(17)4-6-22-21;/h4-6,13,16H,2-3,7-12,14-15H2,1H3;1H
InChIKeyNBUGNKHCTJWHAE-UHFFFAOYSA-N
MW437.01 g/mol
LogP3.41
Rot. Bonds6

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

4-methyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride (PubChem CID 45263941) has the molecular formula C21H29ClN4O2S and a molecular weight of 437.01 g/mol. Its IUPAC name is 4-methyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name4-methyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride
PubChem CID45263941
Molecular FormulaC21H29ClN4O2S
Molecular Weight437.01 g/mol
Exact Mass436.17
IUPAC Name4-methyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride
SMILESCC1CC(=O)N(CCCCN2CCN(c3nccc4sccc34)CC2)C(=O)C1.Cl
InChIInChI=1S/C21H28N4O2S.ClH/c1-16-14-19(26)25(20(27)15-16)8-3-2-7-23-9-11-24(12-10-23)21-17-5-13-28-18(17)4-6-22-21;/h4-6,13,16H,2-3,7-12,14-15H2,1H3;1H
InChIKeyNBUGNKHCTJWHAE-UHFFFAOYSA-N
XLogP3.41
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 53.41
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-methyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 4-methyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride (CID 45263941) is 4-methyl-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-methyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 4-methyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride is CC1CC(=O)N(CCCCN2CCN(c3nccc4sccc34)CC2)C(=O)C1.Cl.
What is the InChIKey of 4-methyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride?
The InChIKey is NBUGNKHCTJWHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S.ClH/c1-16-14-19(26)25(20(27)15-16)8-3-2-7-23-9-11-24(12-10-23)21-17-5-13-28-18(17)4-6-22-21;/h4-6,13,16H,2-3,7-12,14-15H2,1H3;1H.
What are the key properties of 4-methyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride?
4-methyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride has a molecular weight of 437.01 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 45263941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).