2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C26H31N3O3S — CID 17494075

IUPAC2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN2CCCC(c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C26H31N3O3S/c1-31-19-11-12-23(32-2)20(15-19)22-9-6-14-29(22)25(30)17-28-13-5-7-18(16-28)26-27-21-8-3-4-10-24(21)33-26/h3-4,8,10-12,15,18,22H,5-7,9,13-14,16-17H2,1-2H3
InChIKeyPEFBEEUTZQVFCX-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.86
Rot. Bonds6

About 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 17494075) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID17494075
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN2CCCC(c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C26H31N3O3S/c1-31-19-11-12-23(32-2)20(15-19)22-9-6-14-29(22)25(30)17-28-13-5-7-18(16-28)26-27-21-8-3-4-10-24(21)33-26/h3-4,8,10-12,15,18,22H,5-7,9,13-14,16-17H2,1-2H3
InChIKeyPEFBEEUTZQVFCX-UHFFFAOYSA-N
XLogP4.86
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 24684913
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8754099
(E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 9235400
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
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55410542
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9389196

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 17494075) is 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(OC)c(C2CCCN2C(=O)CN2CCCC(c3nc4ccccc4s3)C2)c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is PEFBEEUTZQVFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-31-19-11-12-23(32-2)20(15-19)22-9-6-14-29(22)25(30)17-28-13-5-7-18(16-28)26-27-21-8-3-4-10-24(21)33-26/h3-4,8,10-12,15,18,22H,5-7,9,13-14,16-17H2,1-2H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 465.62 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 17494075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).