3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one

C16H21N3O4S — CID 129338946

IUPAC3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCS(=O)(=O)C[C@H]2c2cnn(C)c2)o1
InChIInChI=1S/C16H21N3O4S/c1-12-3-4-14(23-12)5-6-16(20)19-7-8-24(21,22)11-15(19)13-9-17-18(2)10-13/h3-4,9-10,15H,5-8,11H2,1-2H3/t15-/m0/s1
InChIKeyVHLVFVKDKNLPGF-HNNXBMFYSA-N
MW351.43 g/mol
LogP1.25
Rot. Bonds4

About 3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one

3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one (PubChem CID 129338946) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one
PubChem CID129338946
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCS(=O)(=O)C[C@H]2c2cnn(C)c2)o1
InChIInChI=1S/C16H21N3O4S/c1-12-3-4-14(23-12)5-6-16(20)19-7-8-24(21,22)11-15(19)13-9-17-18(2)10-13/h3-4,9-10,15H,5-8,11H2,1-2H3/t15-/m0/s1
InChIKeyVHLVFVKDKNLPGF-HNNXBMFYSA-N
XLogP1.25
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-ethylfuran-2-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128996929
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 154753498
(2-methylfuran-3-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128996882
N-(furan-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 154737989
1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129340686
[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone
CID 129332701
[2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128991987
(2R)-N-[(2S)-4-(5-methylfuran-2-yl)butan-2-yl]-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124883497
(3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129332670
(2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 167870636
2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 128966044
1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone
CID 129341675

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one?
The IUPAC name of 3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one (CID 129338946) is 3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one?
The canonical SMILES for 3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCS(=O)(=O)C[C@H]2c2cnn(C)c2)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one?
The InChIKey is VHLVFVKDKNLPGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-12-3-4-14(23-12)5-6-16(20)19-7-8-24(21,22)11-15(19)13-9-17-18(2)10-13/h3-4,9-10,15H,5-8,11H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one?
3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one has a molecular weight of 351.43 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one is sourced from PubChem (CID 129338946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).