2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C16H19FN4OS2 — CID 17452741

IUPAC2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)N1CCCC1
InChIInChI=1S/C16H19FN4OS2/c1-11(14(22)21-8-2-3-9-21)23-16-20-19-15(24-16)18-10-12-4-6-13(17)7-5-12/h4-7,11H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyUREDEFSFHNPQNU-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.39
Rot. Bonds6

About 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 17452741) has the molecular formula C16H19FN4OS2 and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID17452741
Molecular FormulaC16H19FN4OS2
Molecular Weight366.49 g/mol
Exact Mass366.10
IUPAC Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)N1CCCC1
InChIInChI=1S/C16H19FN4OS2/c1-11(14(22)21-8-2-3-9-21)23-16-20-19-15(24-16)18-10-12-4-6-13(17)7-5-12/h4-7,11H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyUREDEFSFHNPQNU-UHFFFAOYSA-N
XLogP3.39
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 17452741) is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is CC(Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)N1CCCC1.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is UREDEFSFHNPQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4OS2/c1-11(14(22)21-8-2-3-9-21)23-16-20-19-15(24-16)18-10-12-4-6-13(17)7-5-12/h4-7,11H,2-3,8-10H2,1H3,(H,18,19).
What are the key properties of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 366.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 17452741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).