[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium

C17H23N4O2S+ — CID 8772647

IUPAC[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
SMILESCNC(=O)C[NH2+]CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C17H22N4O2S/c1-18-15(22)9-19-10-16(23)21-8-4-5-12(11-21)17-20-13-6-2-3-7-14(13)24-17/h2-3,6-7,12,19H,4-5,8-11H2,1H3,(H,18,22)/p+1/t12-/m0/s1
InChIKeyAAALCBAZRJIVIS-LBPRGKRZSA-O
MW347.46 g/mol
LogP0.31
Rot. Bonds5

About [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium

[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium (PubChem CID 8772647) has the molecular formula C17H23N4O2S+ and a molecular weight of 347.46 g/mol. Its IUPAC name is [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
PubChem CID8772647
Molecular FormulaC17H23N4O2S+
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
SMILESCNC(=O)C[NH2+]CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C17H22N4O2S/c1-18-15(22)9-19-10-16(23)21-8-4-5-12(11-21)17-20-13-6-2-3-7-14(13)24-17/h2-3,6-7,12,19H,4-5,8-11H2,1H3,(H,18,22)/p+1/t12-/m0/s1
InChIKeyAAALCBAZRJIVIS-LBPRGKRZSA-O
XLogP0.31
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium with MolForge

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Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 8636822
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94124003
N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 26755539
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 8910799
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium?
The IUPAC name of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium (CID 8772647) is [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium?
The canonical SMILES for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium is CNC(=O)C[NH2+]CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium?
The InChIKey is AAALCBAZRJIVIS-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H22N4O2S/c1-18-15(22)9-19-10-16(23)21-8-4-5-12(11-21)17-20-13-6-2-3-7-14(13)24-17/h2-3,6-7,12,19H,4-5,8-11H2,1H3,(H,18,22)/p+1/t12-/m0/s1.
What are the key properties of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium?
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium has a molecular weight of 347.46 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 8772647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).