N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide

C22H23FN4O2S — CID 92576232

IUPACN-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide
SMILESO=C(CCOc1cccc(F)c1)Nc1nnc(CCN2CCc3ccccc3C2)s1
InChIInChI=1S/C22H23FN4O2S/c23-18-6-3-7-19(14-18)29-13-10-20(28)24-22-26-25-21(30-22)9-12-27-11-8-16-4-1-2-5-17(16)15-27/h1-7,14H,8-13,15H2,(H,24,26,28)
InChIKeyKAWIZZHGJRJOKU-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.69
Rot. Bonds8

About N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide

N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide (PubChem CID 92576232) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide.

Molecular Properties

Compound NameN-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide
PubChem CID92576232
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC NameN-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide
SMILESO=C(CCOc1cccc(F)c1)Nc1nnc(CCN2CCc3ccccc3C2)s1
InChIInChI=1S/C22H23FN4O2S/c23-18-6-3-7-19(14-18)29-13-10-20(28)24-22-26-25-21(30-22)9-12-27-11-8-16-4-1-2-5-17(16)15-27/h1-7,14H,8-13,15H2,(H,24,26,28)
InChIKeyKAWIZZHGJRJOKU-UHFFFAOYSA-N
XLogP3.69
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 55939279
N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 95851158
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-phenoxypropanamide
CID 35865392
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluorophenyl)propanamide
CID 38554479
N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 17320541
4-(3-fluorophenoxy)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 47336960
N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
CID 82176268
2-phenoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320789
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenoxyphenyl)propanamide
CID 109024615
2-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-N-phenylacetamide
CID 36947804
N-(3-aminophenyl)-3-(3-fluorophenoxy)propanamide
CID 16792632
3-(3-fluorophenoxy)-N-[4-(hydroxymethyl)phenyl]propanamide
CID 64794121

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide?
The IUPAC name of N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide (CID 92576232) is N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide.
What is the SMILES notation for N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide?
The canonical SMILES for N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide is O=C(CCOc1cccc(F)c1)Nc1nnc(CCN2CCc3ccccc3C2)s1.
What is the InChIKey of N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide?
The InChIKey is KAWIZZHGJRJOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c23-18-6-3-7-19(14-18)29-13-10-20(28)24-22-26-25-21(30-22)9-12-27-11-8-16-4-1-2-5-17(16)15-27/h1-7,14H,8-13,15H2,(H,24,26,28).
What are the key properties of N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide?
N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide has a molecular weight of 426.52 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-(3-fluorophenoxy)propanamide is sourced from PubChem (CID 92576232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).