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

C22H24N2O2S — CID 9232648

IUPAC1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C22H24N2O2S/c1-16-8-10-18(11-9-16)26-14-12-21(25)24-13-4-5-17(15-24)22-23-19-6-2-3-7-20(19)27-22/h2-3,6-11,17H,4-5,12-15H2,1H3/t17-/m1/s1
InChIKeyIJSYZSVTPZVPIL-QGZVFWFLSA-N
MW380.51 g/mol
LogP4.78
Rot. Bonds5

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

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one (PubChem CID 9232648) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one
PubChem CID9232648
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C22H24N2O2S/c1-16-8-10-18(11-9-16)26-14-12-21(25)24-13-4-5-17(15-24)22-23-19-6-2-3-7-20(19)27-22/h2-3,6-11,17H,4-5,12-15H2,1H3/t17-/m1/s1
InChIKeyIJSYZSVTPZVPIL-QGZVFWFLSA-N
XLogP4.78
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
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-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8695049
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 9235488
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199772
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one?
The IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one (CID 9232648) is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one is Cc1ccc(OCCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one?
The InChIKey is IJSYZSVTPZVPIL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-16-8-10-18(11-9-16)26-14-12-21(25)24-13-4-5-17(15-24)22-23-19-6-2-3-7-20(19)27-22/h2-3,6-11,17H,4-5,12-15H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one?
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one has a molecular weight of 380.51 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one is sourced from PubChem (CID 9232648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).