[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone

C13H19N3O2S — CID 99716446

IUPAC[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCS[C@@H]2COCC[C@@H]21
InChIInChI=1S/C13H19N3O2S/c1-9-10(7-15(2)14-9)13(17)16-4-6-19-12-8-18-5-3-11(12)16/h7,11-12H,3-6,8H2,1-2H3/t11-,12+/m0/s1
InChIKeyGZHLPPRMPIZLPR-NWDGAFQWSA-N
MW281.38 g/mol
LogP1.08
Rot. Bonds1

About [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone

[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 99716446) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID99716446
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCS[C@@H]2COCC[C@@H]21
InChIInChI=1S/C13H19N3O2S/c1-9-10(7-15(2)14-9)13(17)16-4-6-19-12-8-18-5-3-11(12)16/h7,11-12H,3-6,8H2,1-2H3/t11-,12+/m0/s1
InChIKeyGZHLPPRMPIZLPR-NWDGAFQWSA-N
XLogP1.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone (CID 99716446) is [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone is Cc1nn(C)cc1C(=O)N1CCS[C@@H]2COCC[C@@H]21.
What is the InChIKey of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is GZHLPPRMPIZLPR-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-10(7-15(2)14-9)13(17)16-4-6-19-12-8-18-5-3-11(12)16/h7,11-12H,3-6,8H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 281.38 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 99716446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).