2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole

C21H23N3S — CID 69000204

IUPAC2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
SMILESCN1CC(c2nc3ccccc3s2)c2ccccc2C1N1CCCC1
InChIInChI=1S/C21H23N3S/c1-23-14-17(20-22-18-10-4-5-11-19(18)25-20)15-8-2-3-9-16(15)21(23)24-12-6-7-13-24/h2-5,8-11,17,21H,6-7,12-14H2,1H3
InChIKeyQZDHFCQRUJAJLC-UHFFFAOYSA-N
MW349.50 g/mol
LogP4.47
Rot. Bonds2

About 2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole

2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole (PubChem CID 69000204) has the molecular formula C21H23N3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
PubChem CID69000204
Molecular FormulaC21H23N3S
Molecular Weight349.50 g/mol
Exact Mass349.16
IUPAC Name2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
SMILESCN1CC(c2nc3ccccc3s2)c2ccccc2C1N1CCCC1
InChIInChI=1S/C21H23N3S/c1-23-14-17(20-22-18-10-4-5-11-19(18)25-20)15-8-2-3-9-16(15)21(23)24-12-6-7-13-24/h2-5,8-11,17,21H,6-7,12-14H2,1H3
InChIKeyQZDHFCQRUJAJLC-UHFFFAOYSA-N
XLogP4.47
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole with MolForge

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Related Compounds

5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
CID 68996150
4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one
CID 88599524
1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole
CID 178053049
2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole
CID 169112728
(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94090973
2-(1,3-benzothiazol-2-yl)-N,N-dimethylcyclopentan-1-amine
CID 155772629
2-(3-methyloxiran-2-yl)-1,3-benzothiazole
CID 72744188
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672040
5-(1,3-benzothiazol-2-yl)-1-methylpyrrolidin-2-one
CID 132524174
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9135310

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole (CID 69000204) is 2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole is CN1CC(c2nc3ccccc3s2)c2ccccc2C1N1CCCC1.
What is the InChIKey of 2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The InChIKey is QZDHFCQRUJAJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3S/c1-23-14-17(20-22-18-10-4-5-11-19(18)25-20)15-8-2-3-9-16(15)21(23)24-12-6-7-13-24/h2-5,8-11,17,21H,6-7,12-14H2,1H3.
What are the key properties of 2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole has a molecular weight of 349.50 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 69000204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).