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

C22H29ClN4O2S2 — CID 13320443

IUPAC3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H28N4O2S2.ClH/c27-20-22(9-3-4-10-22)29-21(28)26(20)12-6-5-11-24-13-15-25(16-14-24)19-17-7-1-2-8-18(17)30-23-19;/h1-2,7-8H,3-6,9-16H2;1H
InChIKeyCTRJTRQABSKQQL-UHFFFAOYSA-N
MW481.09 g/mol
LogP4.63
Rot. Bonds6

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

3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride (PubChem CID 13320443) has the molecular formula C22H29ClN4O2S2 and a molecular weight of 481.09 g/mol. Its IUPAC name is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
PubChem CID13320443
Molecular FormulaC22H29ClN4O2S2
Molecular Weight481.09 g/mol
Exact Mass480.14
IUPAC Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H28N4O2S2.ClH/c27-20-22(9-3-4-10-22)29-21(28)26(20)12-6-5-11-24-13-15-25(16-14-24)19-17-7-1-2-8-18(17)30-23-19;/h1-2,7-8H,3-6,9-16H2;1H
InChIKeyCTRJTRQABSKQQL-UHFFFAOYSA-N
XLogP4.63
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.09
LogP ≤ 54.63
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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Related Compounds

(3aR,7aR)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7a-hydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione
CID 102254147
3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 44518811
1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione
CID 13232494
8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid
CID 70374704
3-[4-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
CID 45264016
(3aR,4S,7R,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 10599242
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione
CID 67885587
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid
CID 19372839
(9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione
CID 168985915
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
CID 67841314
2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione
CID 10873758

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
The IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride (CID 13320443) is 3-[4-[4-(1,2-benzothiazol-3-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-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
The canonical SMILES for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride is Cl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
The InChIKey is CTRJTRQABSKQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2.ClH/c27-20-22(9-3-4-10-22)29-21(28)26(20)12-6-5-11-24-13-15-25(16-14-24)19-17-7-1-2-8-18(17)30-23-19;/h1-2,7-8H,3-6,9-16H2;1H.
What are the key properties of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride?
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride has a molecular weight of 481.09 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride is sourced from PubChem (CID 13320443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).