8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C24H28N4OS — CID 127051516

IUPAC8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2
InChIInChI=1S/C24H28N4OS/c29-23-24(28(18-25-23)19-8-2-1-3-9-19)13-16-27(17-14-24)15-7-6-12-22-26-20-10-4-5-11-21(20)30-22/h1-5,8-11H,6-7,12-18H2,(H,25,29)
InChIKeyAVKICTLBRHZUTM-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.05
Rot. Bonds6

About 8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 127051516) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID127051516
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2
InChIInChI=1S/C24H28N4OS/c29-23-24(28(18-25-23)19-8-2-1-3-9-19)13-16-27(17-14-24)15-7-6-12-22-26-20-10-4-5-11-21(20)30-22/h1-5,8-11H,6-7,12-18H2,(H,25,29)
InChIKeyAVKICTLBRHZUTM-UHFFFAOYSA-N
XLogP4.05
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S,8aR)-6-amino-N-((S)-1-(benzo[d]thiazol-2-yl)-5-guanidino-1-oxopentan-2-yl)-6-benzyl-5-oxo-octahydroindolizine-3-carboxamide
CID 444469
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11365338
(2S)-1-[2-({3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl}amino)acetyl]pyrrolidine-2-carbonitrile
CID 11704578
(3S,6R,8aR)-6-amino-N-((S)-1-(benzo[d]thiazol-2-yl)-5-guanidino-1-oxopentan-2-yl)-6-benzyl-5-oxo-octahydroindolizine-3-carboxamide
CID 9894066
[(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 66559377
N-(1,3-benzothiazol-2-yl)-2-(4-benzylpiperazin-1-yl)acetamide
CID 7709138
3-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2936391
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11157604
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-{[1-(methylamino)cyclohexyl]carbonyl}pyrrolidine-2-carboxamide
CID 23646589
(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646595
8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796698
8-[(3S)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796699

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 127051516) is 8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2.
What is the InChIKey of 8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is AVKICTLBRHZUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c29-23-24(28(18-25-23)19-8-2-1-3-9-19)13-16-27(17-14-24)15-7-6-12-22-26-20-10-4-5-11-21(20)30-22/h1-5,8-11H,6-7,12-18H2,(H,25,29).
What are the key properties of 8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 420.58 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 127051516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).