4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one

C23H26N2O3S — CID 18147700

IUPAC4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccc(C2CCCN2C(=O)CCCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C23H26N2O3S/c1-27-19-13-12-16(15-20(19)28-2)18-8-6-14-25(18)23(26)11-5-10-22-24-17-7-3-4-9-21(17)29-22/h3-4,7,9,12-13,15,18H,5-6,8,10-11,14H2,1-2H3
InChIKeyDOFIFLGEFUMVIA-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.00
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one

4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 18147700) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
PubChem CID18147700
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccc(C2CCCN2C(=O)CCCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C23H26N2O3S/c1-27-19-13-12-16(15-20(19)28-2)18-8-6-14-25(18)23(26)11-5-10-22-24-17-7-3-4-9-21(17)29-22/h3-4,7,9,12-13,15,18H,5-6,8,10-11,14H2,1-2H3
InChIKeyDOFIFLGEFUMVIA-UHFFFAOYSA-N
XLogP5.00
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 17408841
(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119365501
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061
4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 42896901
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 41144976
4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 37351075
4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 55805521
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78838634
4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 31792498
2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841057
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 18147710

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one (CID 18147700) is 4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one is COc1ccc(C2CCCN2C(=O)CCCc2nc3ccccc3s2)cc1OC.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is DOFIFLGEFUMVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-27-19-13-12-16(15-20(19)28-2)18-8-6-14-25(18)23(26)11-5-10-22-24-17-7-3-4-9-21(17)29-22/h3-4,7,9,12-13,15,18H,5-6,8,10-11,14H2,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 410.54 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 18147700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).