7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H21FN4O2S — CID 148923842

IUPAC7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nc2sc(N3CCC[C@@H]3C(=O)CCc3ccccc3)nn2c(=O)c1F
InChIInChI=1S/C20H21FN4O2S/c1-2-14-17(21)18(27)25-19(22-14)28-20(23-25)24-12-6-9-15(24)16(26)11-10-13-7-4-3-5-8-13/h3-5,7-8,15H,2,6,9-12H2,1H3/t15-/m1/s1
InChIKeyPKPKTXBCSFYYBJ-OAHLLOKOSA-N
MW400.48 g/mol
LogP3.02
Rot. Bonds6

About 7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 148923842) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID148923842
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nc2sc(N3CCC[C@@H]3C(=O)CCc3ccccc3)nn2c(=O)c1F
InChIInChI=1S/C20H21FN4O2S/c1-2-14-17(21)18(27)25-19(22-14)28-20(23-25)24-12-6-9-15(24)16(26)11-10-13-7-4-3-5-8-13/h3-5,7-8,15H,2,6,9-12H2,1H3/t15-/m1/s1
InChIKeyPKPKTXBCSFYYBJ-OAHLLOKOSA-N
XLogP3.02
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 148923842) is 7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nc2sc(N3CCC[C@@H]3C(=O)CCc3ccccc3)nn2c(=O)c1F.
What is the InChIKey of 7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PKPKTXBCSFYYBJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-2-14-17(21)18(27)25-19(22-14)28-20(23-25)24-12-6-9-15(24)16(26)11-10-13-7-4-3-5-8-13/h3-5,7-8,15H,2,6,9-12H2,1H3/t15-/m1/s1.
What are the key properties of 7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 400.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-6-fluoro-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 148923842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).