1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one

C24H22N3OS+ — CID 9170768

IUPAC1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1C[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H21N3OS/c28-24-18-7-3-5-16-6-4-9-20(22(16)18)27(24)15-26-13-11-17(12-14-26)23-25-19-8-1-2-10-21(19)29-23/h1-10,17H,11-15H2/p+1
InChIKeyRXKYALHKSXKKGX-UHFFFAOYSA-O
MW400.53 g/mol
LogP3.83
Rot. Bonds3

About 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one

1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one (PubChem CID 9170768) has the molecular formula C24H22N3OS+ and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one
PubChem CID9170768
Molecular FormulaC24H22N3OS+
Molecular Weight400.53 g/mol
Exact Mass400.15
IUPAC Name1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1C[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H21N3OS/c28-24-18-7-3-5-16-6-4-9-20(22(16)18)27(24)15-26-13-11-17(12-14-26)23-25-19-8-1-2-10-21(19)29-23/h1-10,17H,11-15H2/p+1
InChIKeyRXKYALHKSXKKGX-UHFFFAOYSA-O
XLogP3.83
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one with MolForge

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Related Compounds

1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330255
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9337431
2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 9388649
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
CID 7435572
2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole
CID 9336654
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9241601
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9152719
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,6-difluorophenyl)acetamide
CID 9438364
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
CID 9337126
CID 174477252
CID 174477252

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one (CID 9170768) is 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one is O=C1c2cccc3cccc(c23)N1C[NH+]1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one?
The InChIKey is RXKYALHKSXKKGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N3OS/c28-24-18-7-3-5-16-6-4-9-20(22(16)18)27(24)15-26-13-11-17(12-14-26)23-25-19-8-1-2-10-21(19)29-23/h1-10,17H,11-15H2/p+1.
What are the key properties of 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one?
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one has a molecular weight of 400.53 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 9170768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).