3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C14H15N3O2S — CID 126470044

IUPAC3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC#CCNC(=O)c1cnc2scc(C(C)(C)C)n2c1=O
InChIInChI=1S/C14H15N3O2S/c1-5-6-15-11(18)9-7-16-13-17(12(9)19)10(8-20-13)14(2,3)4/h1,7-8H,6H2,2-4H3,(H,15,18)
InChIKeyYHWNRMYLQVKGCJ-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.42
Rot. Bonds2

About 3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126470044) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126470044
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC#CCNC(=O)c1cnc2scc(C(C)(C)C)n2c1=O
InChIInChI=1S/C14H15N3O2S/c1-5-6-15-11(18)9-7-16-13-17(12(9)19)10(8-20-13)14(2,3)4/h1,7-8H,6H2,2-4H3,(H,15,18)
InChIKeyYHWNRMYLQVKGCJ-UHFFFAOYSA-N
XLogP1.42
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126470044) is 3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is C#CCNC(=O)c1cnc2scc(C(C)(C)C)n2c1=O.
What is the InChIKey of 3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is YHWNRMYLQVKGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-5-6-15-11(18)9-7-16-13-17(12(9)19)10(8-20-13)14(2,3)4/h1,7-8H,6H2,2-4H3,(H,15,18).
What are the key properties of 3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 289.36 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-oxo-N-prop-2-ynyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126470044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).