2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide

C16H20N4O2S2 — CID 52956594

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide
SMILESCc1cc(C)nc(SCC(=O)NC2=NC(=O)C3CCCCC3S2)n1
InChIInChI=1S/C16H20N4O2S2/c1-9-7-10(2)18-15(17-9)23-8-13(21)19-16-20-14(22)11-5-3-4-6-12(11)24-16/h7,11-12H,3-6,8H2,1-2H3,(H,19,20,21,22)
InChIKeyHHBWTMYGADHXQL-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.49
Rot. Bonds3

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide (PubChem CID 52956594) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide
PubChem CID52956594
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide
SMILESCc1cc(C)nc(SCC(=O)NC2=NC(=O)C3CCCCC3S2)n1
InChIInChI=1S/C16H20N4O2S2/c1-9-7-10(2)18-15(17-9)23-8-13(21)19-16-20-14(22)11-5-3-4-6-12(11)24-16/h7,11-12H,3-6,8H2,1-2H3,(H,19,20,21,22)
InChIKeyHHBWTMYGADHXQL-UHFFFAOYSA-N
XLogP2.49
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide with MolForge

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2-methylcyclohexylidene)amino]acetamide
CID 42996055
N-(2-amino-1-cyclohexylethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 119591556
1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea
CID 4684324
N-(2,3-dihydro-1H-inden-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 38651828
N-cyclopropyl-4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzamide
CID 39977118
N-(2-amino-1-cyclohexylethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide;hydrochloride
CID 119591555
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2,4,5-trifluorophenyl)acetamide
CID 5061796
2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]-N-methylacetamide
CID 36544300
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119389604
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methylpiperidin-4-yl)acetamide
CID 120601292
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 933898

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide (CID 52956594) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide is Cc1cc(C)nc(SCC(=O)NC2=NC(=O)C3CCCCC3S2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide?
The InChIKey is HHBWTMYGADHXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-9-7-10(2)18-15(17-9)23-8-13(21)19-16-20-14(22)11-5-3-4-6-12(11)24-16/h7,11-12H,3-6,8H2,1-2H3,(H,19,20,21,22).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide has a molecular weight of 364.50 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 52956594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).