1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one

C23H26N2O3S — CID 55346032

IUPAC1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CN2CCCC2c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H26N2O3S/c1-2-21(27)16-9-11-18(12-10-16)28-15-17(26)14-25-13-5-7-20(25)23-24-19-6-3-4-8-22(19)29-23/h3-4,6,8-12,17,20,26H,2,5,7,13-15H2,1H3
InChIKeyLUAGVSGSTSTQKU-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.47
Rot. Bonds8

About 1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one

1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one (PubChem CID 55346032) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
PubChem CID55346032
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CN2CCCC2c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H26N2O3S/c1-2-21(27)16-9-11-18(12-10-16)28-15-17(26)14-25-13-5-7-20(25)23-24-19-6-3-4-8-22(19)29-23/h3-4,6,8-12,17,20,26H,2,5,7,13-15H2,1H3
InChIKeyLUAGVSGSTSTQKU-UHFFFAOYSA-N
XLogP4.47
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78814651
butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate
CID 78823435
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238
(1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol
CID 98786253
(1R)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol
CID 94380485
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960285
methyl 4-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 9033552
ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate
CID 124887014
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one (CID 55346032) is 1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(O)CN2CCCC2c2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The InChIKey is LUAGVSGSTSTQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-2-21(27)16-9-11-18(12-10-16)28-15-17(26)14-25-13-5-7-20(25)23-24-19-6-3-4-8-22(19)29-23/h3-4,6,8-12,17,20,26H,2,5,7,13-15H2,1H3.
What are the key properties of 1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one has a molecular weight of 410.54 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one is sourced from PubChem (CID 55346032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).