[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone

C21H22N2O2S2 — CID 11944505

IUPAC[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone
SMILESCC[S@@](=O)c1ccccc1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H22N2O2S2/c1-2-27(25)19-12-6-3-9-16(19)21(24)23-13-7-8-15(14-23)20-22-17-10-4-5-11-18(17)26-20/h3-6,9-12,15H,2,7-8,13-14H2,1H3/t15-,27-/m1/s1
InChIKeyISUXNBPLEUYYLZ-YVORESIASA-N
MW398.55 g/mol
LogP4.44
Rot. Bonds4

About [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone

[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone (PubChem CID 11944505) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone
PubChem CID11944505
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone
SMILESCC[S@@](=O)c1ccccc1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H22N2O2S2/c1-2-27(25)19-12-6-3-9-16(19)21(24)23-13-7-8-15(14-23)20-22-17-10-4-5-11-18(17)26-20/h3-6,9-12,15H,2,7-8,13-14H2,1H3/t15-,27-/m1/s1
InChIKeyISUXNBPLEUYYLZ-YVORESIASA-N
XLogP4.44
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 9224009
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
CID 9489142
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 9150545
(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide
CID 8679090
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
CID 9223943
2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide
CID 9489144
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone?
The IUPAC name of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone (CID 11944505) is [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone.
What is the SMILES notation for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone?
The canonical SMILES for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone is CC[S@@](=O)c1ccccc1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone?
The InChIKey is ISUXNBPLEUYYLZ-YVORESIASA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-2-27(25)19-12-6-3-9-16(19)21(24)23-13-7-8-15(14-23)20-22-17-10-4-5-11-18(17)26-20/h3-6,9-12,15H,2,7-8,13-14H2,1H3/t15-,27-/m1/s1.
What are the key properties of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone?
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone has a molecular weight of 398.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone is sourced from PubChem (CID 11944505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).