2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide

C13H19N5OS2 — CID 133326859

IUPAC2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide
SMILESCSc1nc2ncnc(NCCNC(=O)C(C)(C)C)c2s1
InChIInChI=1S/C13H19N5OS2/c1-13(2,3)11(19)15-6-5-14-9-8-10(17-7-16-9)18-12(20-4)21-8/h7H,5-6H2,1-4H3,(H,15,19)(H,14,16,17)
InChIKeyHGRYEXHHMFBSTK-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.38
Rot. Bonds5

About 2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide

2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide (PubChem CID 133326859) has the molecular formula C13H19N5OS2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide
PubChem CID133326859
Molecular FormulaC13H19N5OS2
Molecular Weight325.46 g/mol
Exact Mass325.10
IUPAC Name2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide
SMILESCSc1nc2ncnc(NCCNC(=O)C(C)(C)C)c2s1
InChIInChI=1S/C13H19N5OS2/c1-13(2,3)11(19)15-6-5-14-9-8-10(17-7-16-9)18-12(20-4)21-8/h7H,5-6H2,1-4H3,(H,15,19)(H,14,16,17)
InChIKeyHGRYEXHHMFBSTK-UHFFFAOYSA-N
XLogP2.38
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide (CID 133326859) is 2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide is CSc1nc2ncnc(NCCNC(=O)C(C)(C)C)c2s1.
What is the InChIKey of 2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide?
The InChIKey is HGRYEXHHMFBSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS2/c1-13(2,3)11(19)15-6-5-14-9-8-10(17-7-16-9)18-12(20-4)21-8/h7H,5-6H2,1-4H3,(H,15,19)(H,14,16,17).
What are the key properties of 2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide?
2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide has a molecular weight of 325.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide is sourced from PubChem (CID 133326859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).