8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C24H27ClN4OS — CID 127050632

IUPAC8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2
InChIInChI=1S/C24H27ClN4OS/c25-18-9-10-21-20(16-18)27-22(31-21)8-4-5-13-28-14-11-24(12-15-28)23(30)26-17-29(24)19-6-2-1-3-7-19/h1-3,6-7,9-10,16H,4-5,8,11-15,17H2,(H,26,30)
InChIKeyJEYKHDMZDCZJFI-UHFFFAOYSA-N
MW455.03 g/mol
LogP4.70
Rot. Bonds6

About 8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 127050632) has the molecular formula C24H27ClN4OS and a molecular weight of 455.03 g/mol. Its IUPAC name is 8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID127050632
Molecular FormulaC24H27ClN4OS
Molecular Weight455.03 g/mol
Exact Mass454.16
IUPAC Name8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2
InChIInChI=1S/C24H27ClN4OS/c25-18-9-10-21-20(16-18)27-22(31-21)8-4-5-13-28-14-11-24(12-15-28)23(30)26-17-29(24)19-6-2-1-3-7-19/h1-3,6-7,9-10,16H,4-5,8,11-15,17H2,(H,26,30)
InChIKeyJEYKHDMZDCZJFI-UHFFFAOYSA-N
XLogP4.70
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.03
LogP ≤ 54.70
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

cis-1,2-Diaminocyclohexane derivative, 8d
CID 44520910
1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 44271355
3-[1-[5-(1,3-benzothiazol-2-yl)-5-oxopentyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one
CID 60167451
8-[5-(1,3-Benzothiazol-2-yl)-5-oxopentyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 60167452
3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one
CID 127049061
8-[4-(1,3-Benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 127051516
US20230312528, Example 87
CID 162520891
8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione
CID 123131674
1,3,8-Triazaspiro(4.5)decan-4-one, 8-(2-benzothiazolylmethyl)-3-methyl-1-phenyl-
CID 380304
3-[(4-Chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one
CID 122197910
5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134611998
5-(1,3-benzothiazol-2-yl)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134612207

Frequently Asked Questions

What is the IUPAC name of 8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 127050632) is 8-[4-(5-chloro-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-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2.
What is the InChIKey of 8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is JEYKHDMZDCZJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4OS/c25-18-9-10-21-20(16-18)27-22(31-21)8-4-5-13-28-14-11-24(12-15-28)23(30)26-17-29(24)19-6-2-1-3-7-19/h1-3,6-7,9-10,16H,4-5,8,11-15,17H2,(H,26,30).
What are the key properties of 8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 455.03 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(5-chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 127050632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).