5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one

C21H21FN4OS — CID 11959750

IUPAC5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one
SMILESNCCCC1(c2ccccc2)SC(c2cccc(F)c2)=NN1C1=NC(=O)CC1
InChIInChI=1S/C21H21FN4OS/c22-17-9-4-6-15(14-17)20-25-26(18-10-11-19(27)24-18)21(28-20,12-5-13-23)16-7-2-1-3-8-16/h1-4,6-9,14H,5,10-13,23H2
InChIKeyBNTLWGQXYRQWGN-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.85
Rot. Bonds5

About 5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one

5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one (PubChem CID 11959750) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one.

Molecular Properties

Compound Name5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one
PubChem CID11959750
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one
SMILESNCCCC1(c2ccccc2)SC(c2cccc(F)c2)=NN1C1=NC(=O)CC1
InChIInChI=1S/C21H21FN4OS/c22-17-9-4-6-15(14-17)20-25-26(18-10-11-19(27)24-18)21(28-20,12-5-13-23)16-7-2-1-3-8-16/h1-4,6-9,14H,5,10-13,23H2
InChIKeyBNTLWGQXYRQWGN-UHFFFAOYSA-N
XLogP3.85
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one?
The IUPAC name of 5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one (CID 11959750) is 5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one.
What is the SMILES notation for 5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one?
The canonical SMILES for 5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one is NCCCC1(c2ccccc2)SC(c2cccc(F)c2)=NN1C1=NC(=O)CC1.
What is the InChIKey of 5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one?
The InChIKey is BNTLWGQXYRQWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-17-9-4-6-15(14-17)20-25-26(18-10-11-19(27)24-18)21(28-20,12-5-13-23)16-7-2-1-3-8-16/h1-4,6-9,14H,5,10-13,23H2.
What are the key properties of 5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one?
5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one has a molecular weight of 396.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3,4-dihydropyrrol-2-one is sourced from PubChem (CID 11959750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).