3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride

C23H31ClN4O3S — CID 45263925

IUPAC3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCc1cc2c(N3CCN(CCCCN4C(=O)SC5(CCCC5)C4=O)CC3)nccc2o1.Cl
InChIInChI=1S/C23H30N4O3S.ClH/c1-17-16-18-19(30-17)6-9-24-20(18)26-14-12-25(13-15-26)10-4-5-11-27-21(28)23(31-22(27)29)7-2-3-8-23;/h6,9,16H,2-5,7-8,10-15H2,1H3;1H
InChIKeySTWNDEPTLWUSBQ-UHFFFAOYSA-N
MW479.05 g/mol
LogP4.47
Rot. Bonds6

About 3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride

3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride (PubChem CID 45263925) has the molecular formula C23H31ClN4O3S and a molecular weight of 479.05 g/mol. Its IUPAC name is 3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
PubChem CID45263925
Molecular FormulaC23H31ClN4O3S
Molecular Weight479.05 g/mol
Exact Mass478.18
IUPAC Name3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCc1cc2c(N3CCN(CCCCN4C(=O)SC5(CCCC5)C4=O)CC3)nccc2o1.Cl
InChIInChI=1S/C23H30N4O3S.ClH/c1-17-16-18-19(30-17)6-9-24-20(18)26-14-12-25(13-15-26)10-4-5-11-27-21(28)23(31-22(27)29)7-2-3-8-23;/h6,9,16H,2-5,7-8,10-15H2,1H3;1H
InChIKeySTWNDEPTLWUSBQ-UHFFFAOYSA-N
XLogP4.47
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.05
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
The IUPAC name of 3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride (CID 45263925) is 3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
The canonical SMILES for 3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride is Cc1cc2c(N3CCN(CCCCN4C(=O)SC5(CCCC5)C4=O)CC3)nccc2o1.Cl.
What is the InChIKey of 3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
The InChIKey is STWNDEPTLWUSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S.ClH/c1-17-16-18-19(30-17)6-9-24-20(18)26-14-12-25(13-15-26)10-4-5-11-27-21(28)23(31-22(27)29)7-2-3-8-23;/h6,9,16H,2-5,7-8,10-15H2,1H3;1H.
What are the key properties of 3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride has a molecular weight of 479.05 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride is sourced from PubChem (CID 45263925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).