[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone

C23H23N3OS — CID 100722964

IUPAC[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccccc2)n1)N1CC[C@@H](N2CCc3ccccc3C2)C1
InChIInChI=1S/C23H23N3OS/c27-23(21-16-28-22(24-21)18-7-2-1-3-8-18)26-13-11-20(15-26)25-12-10-17-6-4-5-9-19(17)14-25/h1-9,16,20H,10-15H2/t20-/m1/s1
InChIKeyDCYCHXZSKZEIKQ-HXUWFJFHSA-N
MW389.52 g/mol
LogP4.08
Rot. Bonds3

About [(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone

[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 100722964) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is [(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID100722964
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccccc2)n1)N1CC[C@@H](N2CCc3ccccc3C2)C1
InChIInChI=1S/C23H23N3OS/c27-23(21-16-28-22(24-21)18-7-2-1-3-8-18)26-13-11-20(15-26)25-12-10-17-6-4-5-9-19(17)14-25/h1-9,16,20H,10-15H2/t20-/m1/s1
InChIKeyDCYCHXZSKZEIKQ-HXUWFJFHSA-N
XLogP4.08
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 58924870
[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 124711878
[3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 91814665
(3,5-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 51204784
[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286859
(4-chlorophenyl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]methanone
CID 124711067
(5-cyclopropyl-1,2-oxazol-3-yl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121153393
(2-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 40856160
(3-methylpiperazin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119580533
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 176799655
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 119546686
1-[4-[(4S,5S)-5-hydroxy-1-(2-phenyl-1,3-thiazole-4-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
CID 110164459

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone (CID 100722964) is [(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2ccccc2)n1)N1CC[C@@H](N2CCc3ccccc3C2)C1.
What is the InChIKey of [(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is DCYCHXZSKZEIKQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N3OS/c27-23(21-16-28-22(24-21)18-7-2-1-3-8-18)26-13-11-20(15-26)25-12-10-17-6-4-5-9-19(17)14-25/h1-9,16,20H,10-15H2/t20-/m1/s1.
What are the key properties of [(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 389.52 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 100722964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).