7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C13H17N3OS2 — CID 91839100

IUPAC7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCN(Cc1cc(=O)n2ccsc2n1)C1CCSCC1
InChIInChI=1S/C13H17N3OS2/c1-15(11-2-5-18-6-3-11)9-10-8-12(17)16-4-7-19-13(16)14-10/h4,7-8,11H,2-3,5-6,9H2,1H3
InChIKeyZMYDXEGWLPJASX-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.08
Rot. Bonds3

About 7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 91839100) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID91839100
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCN(Cc1cc(=O)n2ccsc2n1)C1CCSCC1
InChIInChI=1S/C13H17N3OS2/c1-15(11-2-5-18-6-3-11)9-10-8-12(17)16-4-7-19-13(16)14-10/h4,7-8,11H,2-3,5-6,9H2,1H3
InChIKeyZMYDXEGWLPJASX-UHFFFAOYSA-N
XLogP2.08
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-methylpiperazin-1-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 22197645
7-{[cyclohexyl(methyl)amino]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4238274
7-(Piperidin-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2122913
7-[(4-methylpiperidin-1-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2655084
7-[[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17562295
7-[(4-Ethylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47057384
7-(1-Piperidin-1-ylprop-2-enyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 70502338
7-[(4-Methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 84592468
7-[[(2S)-2-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2655248
7-[[(2R)-2-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2655250
7-[[(3S)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2682128
7-[[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2682131

Frequently Asked Questions

What is the IUPAC name of 7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 91839100) is 7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CN(Cc1cc(=O)n2ccsc2n1)C1CCSCC1.
What is the InChIKey of 7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZMYDXEGWLPJASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-15(11-2-5-18-6-3-11)9-10-8-12(17)16-4-7-19-13(16)14-10/h4,7-8,11H,2-3,5-6,9H2,1H3.
What are the key properties of 7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 295.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[methyl(thian-4-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 91839100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).