(2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one

C22H24N2O2S — CID 95319213

IUPAC(2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H24N2O2S/c1-15-10-12-17(13-11-15)26-16(2)22(25)24-14-6-5-8-19(24)21-23-18-7-3-4-9-20(18)27-21/h3-4,7,9-13,16,19H,5-6,8,14H2,1-2H3/t16-,19-/m0/s1
InChIKeyPPHGYHNIMKQXNU-LPHOPBHVSA-N
MW380.51 g/mol
LogP5.13
Rot. Bonds4

About (2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one

(2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one (PubChem CID 95319213) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
PubChem CID95319213
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name(2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H24N2O2S/c1-15-10-12-17(13-11-15)26-16(2)22(25)24-14-6-5-8-19(24)21-23-18-7-3-4-9-20(18)27-21/h3-4,7,9-13,16,19H,5-6,8,14H2,1-2H3/t16-,19-/m0/s1
InChIKeyPPHGYHNIMKQXNU-LPHOPBHVSA-N
XLogP5.13
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 18090664
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 124839142
(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 9235851
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 51254391
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 18097462
2-(1,3-benzothiazol-2-ylmethoxy)-1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 25443579
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133893
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133892

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one (CID 95319213) is (2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one is Cc1ccc(O[C@@H](C)C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one?
The InChIKey is PPHGYHNIMKQXNU-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-15-10-12-17(13-11-15)26-16(2)22(25)24-14-6-5-8-19(24)21-23-18-7-3-4-9-20(18)27-21/h3-4,7,9-13,16,19H,5-6,8,14H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one?
(2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one has a molecular weight of 380.51 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one is sourced from PubChem (CID 95319213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).