[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone

C18H18N2O2S — CID 9224009

IUPAC[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C18H18N2O2S/c1-12-14(8-10-22-12)18(21)20-9-4-5-13(11-20)17-19-15-6-2-3-7-16(15)23-17/h2-3,6-8,10,13H,4-5,9,11H2,1H3/t13-/m0/s1
InChIKeyREJJUYOOMAOGEZ-ZDUSSCGKSA-N
MW326.42 g/mol
LogP4.22
Rot. Bonds2

About [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 9224009) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
PubChem CID9224009
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C18H18N2O2S/c1-12-14(8-10-22-12)18(21)20-9-4-5-13(11-20)17-19-15-6-2-3-7-16(15)23-17/h2-3,6-8,10,13H,4-5,9,11H2,1H3/t13-/m0/s1
InChIKeyREJJUYOOMAOGEZ-ZDUSSCGKSA-N
XLogP4.22
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 95777950
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 38317016
[(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]-(3-methyl-1-benzofuran-2-yl)methanone
CID 9291499
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone
CID 11944505
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone
CID 9235714
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone (CID 9224009) is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is REJJUYOOMAOGEZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12-14(8-10-22-12)18(21)20-9-4-5-13(11-20)17-19-15-6-2-3-7-16(15)23-17/h2-3,6-8,10,13H,4-5,9,11H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 326.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 9224009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).