2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole

C21H19N3S — CID 51485104

IUPAC2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole
SMILESc1cnc2c(CN3CCC[C@H]3c3nc4ccccc4s3)cccc2c1
InChIInChI=1S/C21H19N3S/c1-2-11-19-17(9-1)23-21(25-19)18-10-5-13-24(18)14-16-7-3-6-15-8-4-12-22-20(15)16/h1-4,6-9,11-12,18H,5,10,13-14H2/t18-/m0/s1
InChIKeyWMTHLLMSQTWKOI-SFHVURJKSA-N
MW345.47 g/mol
LogP5.18
Rot. Bonds3

About 2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole

2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole (PubChem CID 51485104) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole
PubChem CID51485104
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole
SMILESc1cnc2c(CN3CCC[C@H]3c3nc4ccccc4s3)cccc2c1
InChIInChI=1S/C21H19N3S/c1-2-11-19-17(9-1)23-21(25-19)18-10-5-13-24(18)14-16-7-3-6-15-8-4-12-22-20(15)16/h1-4,6-9,11-12,18H,5,10,13-14H2/t18-/m0/s1
InChIKeyWMTHLLMSQTWKOI-SFHVURJKSA-N
XLogP5.18
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 9135816
2-[1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]piperidin-2-yl]-1,3-benzothiazole
CID 86916384
2-[1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 43054216
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
CID 95721054
2-[1-[(4-methylthiadiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 91833919
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
CID 26607611
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
CID 110931453
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 9033327
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
8-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]quinoline
CID 30385062
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135767703

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole (CID 51485104) is 2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole is c1cnc2c(CN3CCC[C@H]3c3nc4ccccc4s3)cccc2c1.
What is the InChIKey of 2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole?
The InChIKey is WMTHLLMSQTWKOI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N3S/c1-2-11-19-17(9-1)23-21(25-19)18-10-5-13-24(18)14-16-7-3-6-15-8-4-12-22-20(15)16/h1-4,6-9,11-12,18H,5,10,13-14H2/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole?
2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole has a molecular weight of 345.47 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 51485104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).