3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C28H23FN4OS — CID 73346219

IUPAC3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1cc(-c2ccc(F)cc2)c2ncccc2c1
InChIInChI=1S/C28H23FN4OS/c1-28(2,26(34)32-27-33-31-17-35-27)24(19-7-4-3-5-8-19)21-15-20-9-6-14-30-25(20)23(16-21)18-10-12-22(29)13-11-18/h3-17,24H,1-2H3,(H,32,33,34)
InChIKeyWQGVCBNPWJYJGB-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.69
Rot. Bonds6

About 3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide

3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 73346219) has the molecular formula C28H23FN4OS and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID73346219
Molecular FormulaC28H23FN4OS
Molecular Weight482.58 g/mol
Exact Mass482.16
IUPAC Name3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1cc(-c2ccc(F)cc2)c2ncccc2c1
InChIInChI=1S/C28H23FN4OS/c1-28(2,26(34)32-27-33-31-17-35-27)24(19-7-4-3-5-8-19)21-15-20-9-6-14-30-25(20)23(16-21)18-10-12-22(29)13-11-18/h3-17,24H,1-2H3,(H,32,33,34)
InChIKeyWQGVCBNPWJYJGB-UHFFFAOYSA-N
XLogP6.69
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 73346219) is 3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1cc(-c2ccc(F)cc2)c2ncccc2c1.
What is the InChIKey of 3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is WQGVCBNPWJYJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4OS/c1-28(2,26(34)32-27-33-31-17-35-27)24(19-7-4-3-5-8-19)21-15-20-9-6-14-30-25(20)23(16-21)18-10-12-22(29)13-11-18/h3-17,24H,1-2H3,(H,32,33,34).
What are the key properties of 3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 482.58 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 73346219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).