1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid

C12H13N3O3S — CID 81168169

IUPAC1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NCc2cc(=O)n3ccsc3n2)CCC1
InChIInChI=1S/C12H13N3O3S/c16-9-6-8(14-11-15(9)4-5-19-11)7-13-12(10(17)18)2-1-3-12/h4-6,13H,1-3,7H2,(H,17,18)
InChIKeyRPWYRAXRAOSIAK-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.85
Rot. Bonds4

About 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid

1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid (PubChem CID 81168169) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid
PubChem CID81168169
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NCc2cc(=O)n3ccsc3n2)CCC1
InChIInChI=1S/C12H13N3O3S/c16-9-6-8(14-11-15(9)4-5-19-11)7-13-12(10(17)18)2-1-3-12/h4-6,13H,1-3,7H2,(H,17,18)
InChIKeyRPWYRAXRAOSIAK-UHFFFAOYSA-N
XLogP0.85
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid (CID 81168169) is 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid is O=C(O)C1(NCc2cc(=O)n3ccsc3n2)CCC1.
What is the InChIKey of 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is RPWYRAXRAOSIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-9-6-8(14-11-15(9)4-5-19-11)7-13-12(10(17)18)2-1-3-12/h4-6,13H,1-3,7H2,(H,17,18).
What are the key properties of 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid?
1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81168169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).