2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide

C13H17N3O2S2 — CID 47103862

IUPAC2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C13H17N3O2S2/c1-3-4-14-11(17)8-19-7-10-5-12(18)16-9(2)6-20-13(16)15-10/h5-6H,3-4,7-8H2,1-2H3,(H,14,17)
InChIKeyYWQRNVOKTTYGOW-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.82
Rot. Bonds6

About 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide

2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide (PubChem CID 47103862) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide
PubChem CID47103862
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C13H17N3O2S2/c1-3-4-14-11(17)8-19-7-10-5-12(18)16-9(2)6-20-13(16)15-10/h5-6H,3-4,7-8H2,1-2H3,(H,14,17)
InChIKeyYWQRNVOKTTYGOW-UHFFFAOYSA-N
XLogP1.82
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 51168973
2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-naphthalen-1-ylacetamide
CID 46346316
N-(3-cyanophenyl)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168983
7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 94805990
7-(furan-2-ylmethylsulfanylmethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 20873947
N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide
CID 55629908
7-[(4-tert-butylphenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42988467
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl pentanoate
CID 20946482
7-[(2-cyclopentyl-1,3-thiazol-4-yl)methylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 49247868
3-methyl-7-(quinolin-8-ylmethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51291358
7-(1-aminopropan-2-ylsulfanylmethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66219107
3-methyl-7-[[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51168976

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide?
The IUPAC name of 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide (CID 47103862) is 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide is CCCNC(=O)CSCc1cc(=O)n2c(C)csc2n1.
What is the InChIKey of 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide?
The InChIKey is YWQRNVOKTTYGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-3-4-14-11(17)8-19-7-10-5-12(18)16-9(2)6-20-13(16)15-10/h5-6H,3-4,7-8H2,1-2H3,(H,14,17).
What are the key properties of 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide?
2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide has a molecular weight of 311.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide is sourced from PubChem (CID 47103862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).