[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone

C22H25N4O2S+ — CID 9489100

IUPAC[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone
SMILESO=C(c1cc(N2CCOCC2)cc[nH+]1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H24N4O2S/c27-22(19-14-17(7-8-23-19)25-10-12-28-13-11-25)26-9-3-4-16(15-26)21-24-18-5-1-2-6-20(18)29-21/h1-2,5-8,14,16H,3-4,9-13,15H2/p+1/t16-/m1/s1
InChIKeySDJJKMWOYZYGTH-MRXNPFEDSA-O
MW409.54 g/mol
LogP2.97
Rot. Bonds3

About [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone

[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone (PubChem CID 9489100) has the molecular formula C22H25N4O2S+ and a molecular weight of 409.54 g/mol. Its IUPAC name is [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone
PubChem CID9489100
Molecular FormulaC22H25N4O2S+
Molecular Weight409.54 g/mol
Exact Mass409.17
IUPAC Name[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone
SMILESO=C(c1cc(N2CCOCC2)cc[nH+]1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H24N4O2S/c27-22(19-14-17(7-8-23-19)25-10-12-28-13-11-25)26-9-3-4-16(15-26)21-24-18-5-1-2-6-20(18)29-21/h1-2,5-8,14,16H,3-4,9-13,15H2/p+1/t16-/m1/s1
InChIKeySDJJKMWOYZYGTH-MRXNPFEDSA-O
XLogP2.97
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 9224009
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone
CID 9235714
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736
4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9223935
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone?
The IUPAC name of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone (CID 9489100) is [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone.
What is the SMILES notation for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone?
The canonical SMILES for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone is O=C(c1cc(N2CCOCC2)cc[nH+]1)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone?
The InChIKey is SDJJKMWOYZYGTH-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H24N4O2S/c27-22(19-14-17(7-8-23-19)25-10-12-28-13-11-25)26-9-3-4-16(15-26)21-24-18-5-1-2-6-20(18)29-21/h1-2,5-8,14,16H,3-4,9-13,15H2/p+1/t16-/m1/s1.
What are the key properties of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone?
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone has a molecular weight of 409.54 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone is sourced from PubChem (CID 9489100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).