1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride

C16H23Cl2N3OS — CID 119829476

IUPAC1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCCC1c1nc2ccccc2s1.Cl.Cl
InChIInChI=1S/C16H21N3OS.2ClH/c1-17-10-4-9-15(20)19-11-5-7-13(19)16-18-12-6-2-3-8-14(12)21-16;;/h2-3,6,8,13,17H,4-5,7,9-11H2,1H3;2*1H
InChIKeyWSUMBVKFSCBTRT-UHFFFAOYSA-N
MW376.35 g/mol
LogP3.80
Rot. Bonds5

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

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride (PubChem CID 119829476) has the molecular formula C16H23Cl2N3OS and a molecular weight of 376.35 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
PubChem CID119829476
Molecular FormulaC16H23Cl2N3OS
Molecular Weight376.35 g/mol
Exact Mass375.09
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCCC1c1nc2ccccc2s1.Cl.Cl
InChIInChI=1S/C16H21N3OS.2ClH/c1-17-10-4-9-15(20)19-11-5-7-13(19)16-18-12-6-2-3-8-14(12)21-16;;/h2-3,6,8,13,17H,4-5,7,9-11H2,1H3;2*1H
InChIKeyWSUMBVKFSCBTRT-UHFFFAOYSA-N
XLogP3.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 51143327
4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-cycloheptyl-4-oxobutanamide
CID 28916671
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
3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41144846
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
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide
CID 51662739
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione
CID 40987213
3-[3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 45353979
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride (CID 119829476) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride is CNCCCC(=O)N1CCCC1c1nc2ccccc2s1.Cl.Cl.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The InChIKey is WSUMBVKFSCBTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.2ClH/c1-17-10-4-9-15(20)19-11-5-7-13(19)16-18-12-6-2-3-8-14(12)21-16;;/h2-3,6,8,13,17H,4-5,7,9-11H2,1H3;2*1H.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride has a molecular weight of 376.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride is sourced from PubChem (CID 119829476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).