[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone

C21H22N2OS — CID 9235459

IUPAC[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c(C)c1
InChIInChI=1S/C21H22N2OS/c1-14-9-10-17(15(2)12-14)21(24)23-11-5-6-16(13-23)20-22-18-7-3-4-8-19(18)25-20/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3/t16-/m1/s1
InChIKeyNMZMSGBMEIFMFW-MRXNPFEDSA-N
MW350.49 g/mol
LogP4.93
Rot. Bonds2

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

[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 9235459) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
PubChem CID9235459
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c(C)c1
InChIInChI=1S/C21H22N2OS/c1-14-9-10-17(15(2)12-14)21(24)23-11-5-6-16(13-23)20-22-18-7-3-4-8-19(18)25-20/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3/t16-/m1/s1
InChIKeyNMZMSGBMEIFMFW-MRXNPFEDSA-N
XLogP4.93
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 9224009
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796625
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
CID 9223943
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 40797596
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
[(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-(trifluoromethyl)phenyl]methanone
CID 43010643
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone (CID 9235459) is [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c(C)c1.
What is the InChIKey of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is NMZMSGBMEIFMFW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-14-9-10-17(15(2)12-14)21(24)23-11-5-6-16(13-23)20-22-18-7-3-4-8-19(18)25-20/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3/t16-/m1/s1.
What are the key properties of [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone?
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 350.49 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 9235459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).