1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone

C21H22N2O3S — CID 8587379

IUPAC1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C21H22N2O3S/c1-25-16-8-10-17(11-9-16)26-14-20(24)23-12-4-5-15(13-23)21-22-18-6-2-3-7-19(18)27-21/h2-3,6-11,15H,4-5,12-14H2,1H3/t15-/m1/s1
InChIKeyRUDNOGZLTWOKIK-OAHLLOKOSA-N
MW382.49 g/mol
LogP4.09
Rot. Bonds5

About 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 8587379) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID8587379
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C21H22N2O3S/c1-25-16-8-10-17(11-9-16)26-14-20(24)23-12-4-5-15(13-23)21-22-18-6-2-3-7-19(18)27-21/h2-3,6-11,15H,4-5,12-14H2,1H3/t15-/m1/s1
InChIKeyRUDNOGZLTWOKIK-OAHLLOKOSA-N
XLogP4.09
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 42907224
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 9235488
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 9232648
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 9013099
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766
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
[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
CID 16576190
(5R)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 41183639
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8695049
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 8587379) is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is RUDNOGZLTWOKIK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-25-16-8-10-17(11-9-16)26-14-20(24)23-12-4-5-15(13-23)21-22-18-6-2-3-7-19(18)27-21/h2-3,6-11,15H,4-5,12-14H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 382.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 8587379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).