[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium

C22H25ClN3OS+ — CID 8636822

IUPAC[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3OS/c1-15(16-8-10-18(23)11-9-16)24-13-21(27)26-12-4-5-17(14-26)22-25-19-6-2-3-7-20(19)28-22/h2-3,6-11,15,17,24H,4-5,12-14H2,1H3/p+1/t15-,17+/m1/s1
InChIKeyGRQNDINXCQMGLP-WBVHZDCISA-O
MW414.98 g/mol
LogP3.98
Rot. Bonds5

About [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium

[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium (PubChem CID 8636822) has the molecular formula C22H25ClN3OS+ and a molecular weight of 414.98 g/mol. Its IUPAC name is [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
PubChem CID8636822
Molecular FormulaC22H25ClN3OS+
Molecular Weight414.98 g/mol
Exact Mass414.14
IUPAC Name[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3OS/c1-15(16-8-10-18(23)11-9-16)24-13-21(27)26-12-4-5-17(14-26)22-25-19-6-2-3-7-20(19)28-22/h2-3,6-11,15,17,24H,4-5,12-14H2,1H3/p+1/t15-,17+/m1/s1
InChIKeyGRQNDINXCQMGLP-WBVHZDCISA-O
XLogP3.98
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772647
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
N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 26755539
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 9013099
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94124003
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]-2-(2-phenylphenoxy)ethanone
CID 41013766

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium?
The IUPAC name of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium (CID 8636822) is [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium?
The canonical SMILES for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium is C[C@@H]([NH2+]CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium?
The InChIKey is GRQNDINXCQMGLP-WBVHZDCISA-O. The full InChI is InChI=1S/C22H24ClN3OS/c1-15(16-8-10-18(23)11-9-16)24-13-21(27)26-12-4-5-17(14-26)22-25-19-6-2-3-7-20(19)28-22/h2-3,6-11,15,17,24H,4-5,12-14H2,1H3/p+1/t15-,17+/m1/s1.
What are the key properties of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium?
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium has a molecular weight of 414.98 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]-[(1R)-1-(4-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 8636822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).