2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone

C23H27N3OS — CID 8652060

IUPAC2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)c(C)n1C1CC1
InChIInChI=1S/C23H27N3OS/c1-15-12-19(16(2)26(15)18-9-10-18)21(27)14-25-11-5-6-17(13-25)23-24-20-7-3-4-8-22(20)28-23/h3-4,7-8,12,17-18H,5-6,9-11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyABPQQXWISKUQPH-QGZVFWFLSA-N
MW393.56 g/mol
LogP5.11
Rot. Bonds5

About 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone

2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 8652060) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID8652060
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)c(C)n1C1CC1
InChIInChI=1S/C23H27N3OS/c1-15-12-19(16(2)26(15)18-9-10-18)21(27)14-25-11-5-6-17(13-25)23-24-20-7-3-4-8-22(20)28-23/h3-4,7-8,12,17-18H,5-6,9-11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyABPQQXWISKUQPH-QGZVFWFLSA-N
XLogP5.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8651776
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 17428236
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8679950
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9388719
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 9377898
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 8680312
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8680278
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388195
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9388707
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9388960

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 8652060) is 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)c(C)n1C1CC1.
What is the InChIKey of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is ABPQQXWISKUQPH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-15-12-19(16(2)26(15)18-9-10-18)21(27)14-25-11-5-6-17(13-25)23-24-20-7-3-4-8-22(20)28-23/h3-4,7-8,12,17-18H,5-6,9-11,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 393.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 8652060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).