1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone

C15H20N3OS+ — CID 57063412

IUPAC1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone
SMILESCNC1CC[N+](C(C)=O)(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H20N3OS/c1-11(19)18(9-7-12(16-2)8-10-18)15-17-13-5-3-4-6-14(13)20-15/h3-6,12,16H,7-10H2,1-2H3/q+1
InChIKeyBLOHPVQFFJFKME-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.53
Rot. Bonds2

About 1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone

1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone (PubChem CID 57063412) has the molecular formula C15H20N3OS+ and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone
PubChem CID57063412
Molecular FormulaC15H20N3OS+
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone
SMILESCNC1CC[N+](C(C)=O)(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H20N3OS/c1-11(19)18(9-7-12(16-2)8-10-18)15-17-13-5-3-4-6-14(13)20-15/h3-6,12,16H,7-10H2,1-2H3/q+1
InChIKeyBLOHPVQFFJFKME-UHFFFAOYSA-N
XLogP2.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate
CID 21401447
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide
CID 87407351
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
5-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 45228990
5-acetyl-N-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 26320561

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone (CID 57063412) is 1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone is CNC1CC[N+](C(C)=O)(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone?
The InChIKey is BLOHPVQFFJFKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3OS/c1-11(19)18(9-7-12(16-2)8-10-18)15-17-13-5-3-4-6-14(13)20-15/h3-6,12,16H,7-10H2,1-2H3/q+1.
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone?
1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone has a molecular weight of 290.41 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 57063412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).