1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione

C17H21N5O3S — CID 133417730

IUPAC1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione
SMILESCCc1cc(=O)n2nc(NC3CCC(N4C(=O)CCC4=O)CC3)sc2n1
InChIInChI=1S/C17H21N5O3S/c1-2-10-9-15(25)22-17(19-10)26-16(20-22)18-11-3-5-12(6-4-11)21-13(23)7-8-14(21)24/h9,11-12H,2-8H2,1H3,(H,18,20)
InChIKeyNFPVATUZCBEQNL-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.59
Rot. Bonds4

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

1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione (PubChem CID 133417730) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione
PubChem CID133417730
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione
SMILESCCc1cc(=O)n2nc(NC3CCC(N4C(=O)CCC4=O)CC3)sc2n1
InChIInChI=1S/C17H21N5O3S/c1-2-10-9-15(25)22-17(19-10)26-16(20-22)18-11-3-5-12(6-4-11)21-13(23)7-8-14(21)24/h9,11-12H,2-8H2,1H3,(H,18,20)
InChIKeyNFPVATUZCBEQNL-UHFFFAOYSA-N
XLogP1.59
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione (CID 133417730) is 1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione is CCc1cc(=O)n2nc(NC3CCC(N4C(=O)CCC4=O)CC3)sc2n1.
What is the InChIKey of 1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione?
The InChIKey is NFPVATUZCBEQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-2-10-9-15(25)22-17(19-10)26-16(20-22)18-11-3-5-12(6-4-11)21-13(23)7-8-14(21)24/h9,11-12H,2-8H2,1H3,(H,18,20).
What are the key properties of 1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione?
1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione has a molecular weight of 375.45 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 133417730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).