3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride

C16H23Cl2N3OS — CID 120502466

IUPAC3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCCC1c1nc2ccccc2s1.Cl.Cl
InChIInChI=1S/C16H21N3OS.2ClH/c1-10(11(2)17)16(20)19-9-5-7-13(19)15-18-12-6-3-4-8-14(12)21-15;;/h3-4,6,8,10-11,13H,5,7,9,17H2,1-2H3;2*1H
InChIKeyLASXZJOCTCZXFV-UHFFFAOYSA-N
MW376.35 g/mol
LogP3.79
Rot. Bonds3

About 3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride

3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride (PubChem CID 120502466) has the molecular formula C16H23Cl2N3OS and a molecular weight of 376.35 g/mol. Its IUPAC name is 3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
PubChem CID120502466
Molecular FormulaC16H23Cl2N3OS
Molecular Weight376.35 g/mol
Exact Mass375.09
IUPAC Name3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCCC1c1nc2ccccc2s1.Cl.Cl
InChIInChI=1S/C16H21N3OS.2ClH/c1-10(11(2)17)16(20)19-9-5-7-13(19)15-18-12-6-3-4-8-14(12)21-15;;/h3-4,6,8,10-11,13H,5,7,9,17H2,1-2H3;2*1H
InChIKeyLASXZJOCTCZXFV-UHFFFAOYSA-N
XLogP3.79
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 38609029
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 124839142
(Z)-2-amino-3-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]prop-2-enal
CID 170582543
butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 95724560
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
(Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one
CID 170424045
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 97132942
(2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 95319213
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride (CID 120502466) is 3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride is CC(N)C(C)C(=O)N1CCCC1c1nc2ccccc2s1.Cl.Cl.
What is the InChIKey of 3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The InChIKey is LASXZJOCTCZXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.2ClH/c1-10(11(2)17)16(20)19-9-5-7-13(19)15-18-12-6-3-4-8-14(12)21-15;;/h3-4,6,8,10-11,13H,5,7,9,17H2,1-2H3;2*1H.
What are the key properties of 3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride has a molecular weight of 376.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride is sourced from PubChem (CID 120502466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).