2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone

C22H21N3OS — CID 17428236

IUPAC2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CN1CCCC(c2nc3ccccc3s2)C1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3OS/c26-20(17-12-23-18-8-2-1-7-16(17)18)14-25-11-5-6-15(13-25)22-24-19-9-3-4-10-21(19)27-22/h1-4,7-10,12,15,23H,5-6,11,13-14H2
InChIKeyJSSINBPDZPKWFY-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.84
Rot. Bonds4

About 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone

2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone (PubChem CID 17428236) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone
PubChem CID17428236
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CN1CCCC(c2nc3ccccc3s2)C1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3OS/c26-20(17-12-23-18-8-2-1-7-16(17)18)14-25-11-5-6-15(13-25)22-24-19-9-3-4-10-21(19)27-22/h1-4,7-10,12,15,23H,5-6,11,13-14H2
InChIKeyJSSINBPDZPKWFY-UHFFFAOYSA-N
XLogP4.84
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 40700639
(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482222
(2R)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482213
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9388960
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8652060
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8679950
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 9377898
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]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8651776
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9388934
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9388719
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone (CID 17428236) is 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone is O=C(CN1CCCC(c2nc3ccccc3s2)C1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is JSSINBPDZPKWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c26-20(17-12-23-18-8-2-1-7-16(17)18)14-25-11-5-6-15(13-25)22-24-19-9-3-4-10-21(19)27-22/h1-4,7-10,12,15,23H,5-6,11,13-14H2.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone?
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 375.50 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 17428236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).