5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole

C22H25N3S — CID 68996150

IUPAC5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
SMILESCN1CC(c2ccc3scnc3c2)c2ccccc2C1N1CCCCC1
InChIInChI=1S/C22H25N3S/c1-24-14-19(16-9-10-21-20(13-16)23-15-26-21)17-7-3-4-8-18(17)22(24)25-11-5-2-6-12-25/h3-4,7-10,13,15,19,22H,2,5-6,11-12,14H2,1H3
InChIKeyRCXXCLNWXWQMSS-UHFFFAOYSA-N
MW363.53 g/mol
LogP4.86
Rot. Bonds2

About 5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole

5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole (PubChem CID 68996150) has the molecular formula C22H25N3S and a molecular weight of 363.53 g/mol. Its IUPAC name is 5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
PubChem CID68996150
Molecular FormulaC22H25N3S
Molecular Weight363.53 g/mol
Exact Mass363.18
IUPAC Name5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
SMILESCN1CC(c2ccc3scnc3c2)c2ccccc2C1N1CCCCC1
InChIInChI=1S/C22H25N3S/c1-24-14-19(16-9-10-21-20(13-16)23-15-26-21)17-7-3-4-8-18(17)22(24)25-11-5-2-6-12-25/h3-4,7-10,13,15,19,22H,2,5-6,11-12,14H2,1H3
InChIKeyRCXXCLNWXWQMSS-UHFFFAOYSA-N
XLogP4.86
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The IUPAC name of 5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole (CID 68996150) is 5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole is CN1CC(c2ccc3scnc3c2)c2ccccc2C1N1CCCCC1.
What is the InChIKey of 5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The InChIKey is RCXXCLNWXWQMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3S/c1-24-14-19(16-9-10-21-20(13-16)23-15-26-21)17-7-3-4-8-18(17)22(24)25-11-5-2-6-12-25/h3-4,7-10,13,15,19,22H,2,5-6,11-12,14H2,1H3.
What are the key properties of 5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole has a molecular weight of 363.53 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 68996150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).