(3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid

C13H13N3O4S — CID 81127589

IUPAC(3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)c2cnc3sccn3c2=O)C1
InChIInChI=1S/C13H13N3O4S/c17-10(15-3-1-2-8(7-15)12(19)20)9-6-14-13-16(11(9)18)4-5-21-13/h4-6,8H,1-3,7H2,(H,19,20)/t8-/m1/s1
InChIKeyCBCBVEIFPDCGRW-MRVPVSSYSA-N
MW307.33 g/mol
LogP0.69
Rot. Bonds2

About (3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid

(3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid (PubChem CID 81127589) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is (3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
PubChem CID81127589
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name(3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)c2cnc3sccn3c2=O)C1
InChIInChI=1S/C13H13N3O4S/c17-10(15-3-1-2-8(7-15)12(19)20)9-6-14-13-16(11(9)18)4-5-21-13/h4-6,8H,1-3,7H2,(H,19,20)/t8-/m1/s1
InChIKeyCBCBVEIFPDCGRW-MRVPVSSYSA-N
XLogP0.69
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 70731429
(3S)-1-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylic acid
CID 119113428
3-methyl-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146564
(2R,4R)-4-hydroxy-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 79000203
6-(4-pyridin-4-ylpiperidine-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 70721181
6-(2-ethylpiperidine-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51254590
(4R)-3-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143309
1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168377
6-[2-(4-fluorophenyl)morpholine-4-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 74231506
1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 43355862
6-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 95603581
6-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 70751173

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid (CID 81127589) is (3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)c2cnc3sccn3c2=O)C1.
What is the InChIKey of (3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is CBCBVEIFPDCGRW-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-10(15-3-1-2-8(7-15)12(19)20)9-6-14-13-16(11(9)18)4-5-21-13/h4-6,8H,1-3,7H2,(H,19,20)/t8-/m1/s1.
What are the key properties of (3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid?
(3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81127589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).