1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one

C21H23N3O3S — CID 71664697

IUPAC1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one
SMILESCc1c(O)c(=O)ccn1CCCC(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H23N3O3S/c1-14-20(27)17(25)10-13-23(14)11-5-9-19(26)24-12-4-7-16(24)21-22-15-6-2-3-8-18(15)28-21/h2-3,6,8,10,13,16,27H,4-5,7,9,11-12H2,1H3
InChIKeyUGNAMSGGBGOPKD-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.62
Rot. Bonds5

About 1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one

1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one (PubChem CID 71664697) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one
PubChem CID71664697
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one
SMILESCc1c(O)c(=O)ccn1CCCC(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H23N3O3S/c1-14-20(27)17(25)10-13-23(14)11-5-9-19(26)24-12-4-7-16(24)21-22-15-6-2-3-8-18(15)28-21/h2-3,6,8,10,13,16,27H,4-5,7,9,11-12H2,1H3
InChIKeyUGNAMSGGBGOPKD-UHFFFAOYSA-N
XLogP3.62
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41144846
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one
CID 31791984
1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one
CID 55456282
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 95724560
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
3-[3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 45353979
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione
CID 40987213

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one?
The IUPAC name of 1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one (CID 71664697) is 1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one.
What is the SMILES notation for 1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one?
The canonical SMILES for 1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one is Cc1c(O)c(=O)ccn1CCCC(=O)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one?
The InChIKey is UGNAMSGGBGOPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-20(27)17(25)10-13-23(14)11-5-9-19(26)24-12-4-7-16(24)21-22-15-6-2-3-8-18(15)28-21/h2-3,6,8,10,13,16,27H,4-5,7,9,11-12H2,1H3.
What are the key properties of 1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one?
1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one has a molecular weight of 397.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-3-hydroxy-2-methylpyridin-4-one is sourced from PubChem (CID 71664697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).