4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile

C19H19FN6OS — CID 133296348

IUPAC4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile
SMILESCCc1cc(=O)n2nc(NC3CCCN(c4ccc(C#N)cc4F)C3)sc2n1
InChIInChI=1S/C19H19FN6OS/c1-2-13-9-17(27)26-19(23-13)28-18(24-26)22-14-4-3-7-25(11-14)16-6-5-12(10-21)8-15(16)20/h5-6,8-9,14H,2-4,7,11H2,1H3,(H,22,24)
InChIKeyVAUVWDADHQYOJZ-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.81
Rot. Bonds4

About 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile

4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile (PubChem CID 133296348) has the molecular formula C19H19FN6OS and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile
PubChem CID133296348
Molecular FormulaC19H19FN6OS
Molecular Weight398.47 g/mol
Exact Mass398.13
IUPAC Name4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile
SMILESCCc1cc(=O)n2nc(NC3CCCN(c4ccc(C#N)cc4F)C3)sc2n1
InChIInChI=1S/C19H19FN6OS/c1-2-13-9-17(27)26-19(23-13)28-18(24-26)22-14-4-3-7-25(11-14)16-6-5-12(10-21)8-15(16)20/h5-6,8-9,14H,2-4,7,11H2,1H3,(H,22,24)
InChIKeyVAUVWDADHQYOJZ-UHFFFAOYSA-N
XLogP2.81
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile 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 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile (CID 133296348) is 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile is CCc1cc(=O)n2nc(NC3CCCN(c4ccc(C#N)cc4F)C3)sc2n1.
What is the InChIKey of 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is VAUVWDADHQYOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6OS/c1-2-13-9-17(27)26-19(23-13)28-18(24-26)22-14-4-3-7-25(11-14)16-6-5-12(10-21)8-15(16)20/h5-6,8-9,14H,2-4,7,11H2,1H3,(H,22,24).
What are the key properties of 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile?
4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 398.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 133296348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).