3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone

C23H23FN4OS — CID 7397548

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1c1nc(Cc2ccc(F)cc2)ns1)N1CCc2ccccc2C1
InChIInChI=1S/C23H23FN4OS/c24-19-9-7-16(8-10-19)14-21-25-23(30-26-21)28-12-3-6-20(28)22(29)27-13-11-17-4-1-2-5-18(17)15-27/h1-2,4-5,7-10,20H,3,6,11-15H2/t20-/m0/s1
InChIKeyUCFPNCBTKLZTKY-FQEVSTJZSA-N
MW422.53 g/mol
LogP3.82
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone (PubChem CID 7397548) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
PubChem CID7397548
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1c1nc(Cc2ccc(F)cc2)ns1)N1CCc2ccccc2C1
InChIInChI=1S/C23H23FN4OS/c24-19-9-7-16(8-10-19)14-21-25-23(30-26-21)28-12-3-6-20(28)22(29)27-13-11-17-4-1-2-5-18(17)15-27/h1-2,4-5,7-10,20H,3,6,11-15H2/t20-/m0/s1
InChIKeyUCFPNCBTKLZTKY-FQEVSTJZSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
CID 3602619
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 42778267
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 4041273
(2R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2R)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 7283465
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 42775754
(2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 7249412
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 3279163
(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 7215393
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 42775758
[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 42778251
1-[5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 22513528
[(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 7235054

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone (CID 7397548) is 3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone is O=C([C@@H]1CCCN1c1nc(Cc2ccc(F)cc2)ns1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone?
The InChIKey is UCFPNCBTKLZTKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23FN4OS/c24-19-9-7-16(8-10-19)14-21-25-23(30-26-21)28-12-3-6-20(28)22(29)27-13-11-17-4-1-2-5-18(17)15-27/h1-2,4-5,7-10,20H,3,6,11-15H2/t20-/m0/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone has a molecular weight of 422.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 7397548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).