8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one

C23H32N4O3S — CID 14280605

IUPAC8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one
SMILESO=C1CC2(CCCC2)CC(O)N1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H32N4O3S/c28-20-16-23(8-3-4-9-23)17-21(29)27(20)30-15-5-10-25-11-13-26(14-12-25)22-18-6-1-2-7-19(18)31-24-22/h1-2,6-7,20,28H,3-5,8-17H2
InChIKeyBDMMVEQEGALIHG-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.24
Rot. Bonds6

About 8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one

8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one (PubChem CID 14280605) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one.

Molecular Properties

Compound Name8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one
PubChem CID14280605
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one
SMILESO=C1CC2(CCCC2)CC(O)N1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H32N4O3S/c28-20-16-23(8-3-4-9-23)17-21(29)27(20)30-15-5-10-25-11-13-26(14-12-25)22-18-6-1-2-7-19(18)31-24-22/h1-2,6-7,20,28H,3-5,8-17H2
InChIKeyBDMMVEQEGALIHG-UHFFFAOYSA-N
XLogP3.24
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
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
(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
7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 86275199
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
(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
ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate
CID 10096660
(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
7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one
CID 57335013
5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid
CID 19372839

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one?
The IUPAC name of 8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one (CID 14280605) is 8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one.
What is the SMILES notation for 8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one?
The canonical SMILES for 8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one is O=C1CC2(CCCC2)CC(O)N1OCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one?
The InChIKey is BDMMVEQEGALIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c28-20-16-23(8-3-4-9-23)17-21(29)27(20)30-15-5-10-25-11-13-26(14-12-25)22-18-6-1-2-7-19(18)31-24-22/h1-2,6-7,20,28H,3-5,8-17H2.
What are the key properties of 8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one?
8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one has a molecular weight of 444.60 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-7-hydroxy-8-azaspiro[4.5]decan-9-one is sourced from PubChem (CID 14280605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).