8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid

C25H32N4O4S — CID 70374704

IUPAC8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid
SMILESO=C(O)C1C(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)CC12CCCC2
InChIInChI=1S/C25H32N4O4S/c30-20-17-25(9-3-4-10-25)21(24(32)33)23(31)29(20)12-6-5-11-27-13-15-28(16-14-27)22-18-7-1-2-8-19(18)34-26-22/h1-2,7-8,21H,3-6,9-17H2,(H,32,33)
InChIKeyJVLNVNSQIBFFJE-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.22
Rot. Bonds7

About 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid

8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid (PubChem CID 70374704) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid.

Molecular Properties

Compound Name8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid
PubChem CID70374704
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid
SMILESO=C(O)C1C(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)CC12CCCC2
InChIInChI=1S/C25H32N4O4S/c30-20-17-25(9-3-4-10-25)21(24(32)33)23(31)29(20)12-6-5-11-27-13-15-28(16-14-27)22-18-7-1-2-8-19(18)34-26-22/h1-2,7-8,21H,3-6,9-17H2,(H,32,33)
InChIKeyJVLNVNSQIBFFJE-UHFFFAOYSA-N
XLogP3.22
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 44518811
(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
1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione
CID 13232494
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
(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
(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
8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one
CID 14280605
5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid
CID 19372839
(10S)-10-hydroxy-8-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 10135635
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione
CID 67885587
4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 13232485
(1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one
CID 10575121

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid?
The IUPAC name of 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) is 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid.
What is the SMILES notation for 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid?
The canonical SMILES for 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid is O=C(O)C1C(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)CC12CCCC2.
What is the InChIKey of 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid?
The InChIKey is JVLNVNSQIBFFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c30-20-17-25(9-3-4-10-25)21(24(32)33)23(31)29(20)12-6-5-11-27-13-15-28(16-14-27)22-18-7-1-2-8-19(18)34-26-22/h1-2,7-8,21H,3-6,9-17H2,(H,32,33).
What are the key properties of 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid?
8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid has a molecular weight of 484.62 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid is sourced from PubChem (CID 70374704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).