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

C18H21N3O2S — CID 71915260

IUPAC3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCSC3COCCC32)nn1-c1ccccc1
InChIInChI=1S/C18H21N3O2S/c1-13-11-15(19-21(13)14-5-3-2-4-6-14)18(22)20-8-10-24-17-12-23-9-7-16(17)20/h2-6,11,16-17H,7-10,12H2,1H3
InChIKeyDDAHYRBXZHFUFX-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.53
Rot. Bonds2

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

3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone (PubChem CID 71915260) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone
PubChem CID71915260
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCSC3COCCC32)nn1-c1ccccc1
InChIInChI=1S/C18H21N3O2S/c1-13-11-15(19-21(13)14-5-3-2-4-6-14)18(22)20-8-10-24-17-12-23-9-7-16(17)20/h2-6,11,16-17H,7-10,12H2,1H3
InChIKeyDDAHYRBXZHFUFX-UHFFFAOYSA-N
XLogP2.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone
CID 127600781
3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 102560081
[(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
[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone
CID 97078399
3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(4,5-dimethylthiophen-2-yl)methanone
CID 71915266
(2R,3R)-2-methyl-1-(5-methyl-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 122115467
3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone
CID 75429662
5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
1-[4-(5-methyl-1-phenylpyrazole-3-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55759044
3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212253
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone
CID 119636938
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-3-yl)methanone
CID 55758691

Frequently Asked Questions

What is the IUPAC name of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone?
The IUPAC name of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone (CID 71915260) is 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone.
What is the SMILES notation for 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone?
The canonical SMILES for 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCSC3COCCC32)nn1-c1ccccc1.
What is the InChIKey of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone?
The InChIKey is DDAHYRBXZHFUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-11-15(19-21(13)14-5-3-2-4-6-14)18(22)20-8-10-24-17-12-23-9-7-16(17)20/h2-6,11,16-17H,7-10,12H2,1H3.
What are the key properties of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone?
3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone has a molecular weight of 343.45 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 71915260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).