(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate

C17H20N4O4S — CID 8953518

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)[C@H]3CC(=O)N(C4CCCC4)C3)sc2n1
InChIInChI=1S/C17H20N4O4S/c1-10-6-15(23)21-17(18-10)26-13(19-21)9-25-16(24)11-7-14(22)20(8-11)12-4-2-3-5-12/h6,11-12H,2-5,7-9H2,1H3/t11-/m0/s1
InChIKeyTUOWTESCWGGJNK-NSHDSACASA-N
MW376.44 g/mol
LogP1.29
Rot. Bonds4

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 8953518) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
PubChem CID8953518
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)[C@H]3CC(=O)N(C4CCCC4)C3)sc2n1
InChIInChI=1S/C17H20N4O4S/c1-10-6-15(23)21-17(18-10)26-13(19-21)9-25-16(24)11-7-14(22)20(8-11)12-4-2-3-5-12/h6,11-12H,2-5,7-9H2,1H3/t11-/m0/s1
InChIKeyTUOWTESCWGGJNK-NSHDSACASA-N
XLogP1.29
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (CID 8953518) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is Cc1cc(=O)n2nc(COC(=O)[C@H]3CC(=O)N(C4CCCC4)C3)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is TUOWTESCWGGJNK-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-10-6-15(23)21-17(18-10)26-13(19-21)9-25-16(24)11-7-14(22)20(8-11)12-4-2-3-5-12/h6,11-12H,2-5,7-9H2,1H3/t11-/m0/s1.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8953518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).