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

C13H15N3O4S — CID 78925331

IUPAC(3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cnc3n(c2=O)CCS3)C1
InChIInChI=1S/C13H15N3O4S/c17-10(15-3-1-2-8(7-15)12(19)20)9-6-14-13-16(11(9)18)4-5-21-13/h6,8H,1-5,7H2,(H,19,20)/t8-/m0/s1
InChIKeyZNYWJGSIVOFFON-QMMMGPOBSA-N
MW309.35 g/mol
LogP0.29
Rot. Bonds2

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

(3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid (PubChem CID 78925331) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is (3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
PubChem CID78925331
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name(3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cnc3n(c2=O)CCS3)C1
InChIInChI=1S/C13H15N3O4S/c17-10(15-3-1-2-8(7-15)12(19)20)9-6-14-13-16(11(9)18)4-5-21-13/h6,8H,1-5,7H2,(H,19,20)/t8-/m0/s1
InChIKeyZNYWJGSIVOFFON-QMMMGPOBSA-N
XLogP0.29
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid (CID 78925331) is (3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2cnc3n(c2=O)CCS3)C1.
What is the InChIKey of (3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is ZNYWJGSIVOFFON-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15N3O4S/c17-10(15-3-1-2-8(7-15)12(19)20)9-6-14-13-16(11(9)18)4-5-21-13/h6,8H,1-5,7H2,(H,19,20)/t8-/m0/s1.
What are the key properties of (3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 78925331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).