2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide

C21H18FN5OS2 — CID 46527674

IUPAC2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide
SMILESCC(Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C21H18FN5OS2/c1-13(19(28)25-18-6-2-5-17-16(18)4-3-11-23-17)29-21-27-26-20(30-21)24-12-14-7-9-15(22)10-8-14/h2-11,13H,12H2,1H3,(H,24,26)(H,25,28)
InChIKeyHOGOMQWFVHMHTI-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.96
Rot. Bonds7

About 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide (PubChem CID 46527674) has the molecular formula C21H18FN5OS2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide
PubChem CID46527674
Molecular FormulaC21H18FN5OS2
Molecular Weight439.54 g/mol
Exact Mass439.09
IUPAC Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide
SMILESCC(Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C21H18FN5OS2/c1-13(19(28)25-18-6-2-5-17-16(18)4-3-11-23-17)29-21-27-26-20(30-21)24-12-14-7-9-15(22)10-8-14/h2-11,13H,12H2,1H3,(H,24,26)(H,25,28)
InChIKeyHOGOMQWFVHMHTI-UHFFFAOYSA-N
XLogP4.96
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-acetylphenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46646695
(2R)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide
CID 31019494
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7855252
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46639725
(2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 27069345
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 46639790
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2473661
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9327339
N-[(4-fluorophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236049
2-methylsulfanyl-N-quinolin-5-ylpropanamide
CID 47188211
N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 46639617
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 9327334

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide (CID 46527674) is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide is CC(Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)Nc1cccc2ncccc12.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide?
The InChIKey is HOGOMQWFVHMHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS2/c1-13(19(28)25-18-6-2-5-17-16(18)4-3-11-23-17)29-21-27-26-20(30-21)24-12-14-7-9-15(22)10-8-14/h2-11,13H,12H2,1H3,(H,24,26)(H,25,28).
What are the key properties of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide?
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide has a molecular weight of 439.54 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide is sourced from PubChem (CID 46527674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).