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

C22H29ClN4O3S — CID 45259320

IUPAC3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3occc23)CC1
InChIInChI=1S/C22H28N4O3S.ClH/c27-20-22(7-1-2-8-22)30-21(28)26(20)11-4-3-10-24-12-14-25(15-13-24)19-17-6-16-29-18(17)5-9-23-19;/h5-6,9,16H,1-4,7-8,10-15H2;1H
InChIKeyVRKDJFQXIYDWFQ-UHFFFAOYSA-N
MW465.02 g/mol
LogP4.16
Rot. Bonds6

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

3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride (PubChem CID 45259320) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is 3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
PubChem CID45259320
Molecular FormulaC22H29ClN4O3S
Molecular Weight465.02 g/mol
Exact Mass464.16
IUPAC Name3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3occc23)CC1
InChIInChI=1S/C22H28N4O3S.ClH/c27-20-22(7-1-2-8-22)30-21(28)26(20)11-4-3-10-24-12-14-25(15-13-24)19-17-6-16-29-18(17)5-9-23-19;/h5-6,9,16H,1-4,7-8,10-15H2;1H
InChIKeyVRKDJFQXIYDWFQ-UHFFFAOYSA-N
XLogP4.16
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 54.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
The IUPAC name of 3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride (CID 45259320) is 3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
The canonical SMILES for 3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride is Cl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3occc23)CC1.
What is the InChIKey of 3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
The InChIKey is VRKDJFQXIYDWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S.ClH/c27-20-22(7-1-2-8-22)30-21(28)26(20)11-4-3-10-24-12-14-25(15-13-24)19-17-6-16-29-18(17)5-9-23-19;/h5-6,9,16H,1-4,7-8,10-15H2;1H.
What are the key properties of 3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride has a molecular weight of 465.02 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride is sourced from PubChem (CID 45259320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).