(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C17H21N3O3S3 — CID 55391703

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCc1csc2nc(COC(=O)CSC(=S)N3CCC(C)CC3)cc(=O)n12
InChIInChI=1S/C17H21N3O3S3/c1-11-3-5-19(6-4-11)17(24)26-10-15(22)23-8-13-7-14(21)20-12(2)9-25-16(20)18-13/h7,9,11H,3-6,8,10H2,1-2H3
InChIKeyVWDKARDHEAEBOW-UHFFFAOYSA-N
MW411.57 g/mol
LogP2.86
Rot. Bonds4

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 55391703) has the molecular formula C17H21N3O3S3 and a molecular weight of 411.57 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID55391703
Molecular FormulaC17H21N3O3S3
Molecular Weight411.57 g/mol
Exact Mass411.07
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCc1csc2nc(COC(=O)CSC(=S)N3CCC(C)CC3)cc(=O)n12
InChIInChI=1S/C17H21N3O3S3/c1-11-3-5-19(6-4-11)17(24)26-10-15(22)23-8-13-7-14(21)20-12(2)9-25-16(20)18-13/h7,9,11H,3-6,8,10H2,1-2H3
InChIKeyVWDKARDHEAEBOW-UHFFFAOYSA-N
XLogP2.86
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722194
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812395
1-O-tert-butyl 4-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate
CID 55393354

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 55391703) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is Cc1csc2nc(COC(=O)CSC(=S)N3CCC(C)CC3)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is VWDKARDHEAEBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S3/c1-11-3-5-19(6-4-11)17(24)26-10-15(22)23-8-13-7-14(21)20-12(2)9-25-16(20)18-13/h7,9,11H,3-6,8,10H2,1-2H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 411.57 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 55391703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).