[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C17H22N4O4S — CID 129334685

IUPAC[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2noc3c2CCCC3)cn1
InChIInChI=1S/C17H22N4O4S/c1-2-20-10-12(9-18-20)14-11-26(23,24)8-7-21(14)17(22)16-13-5-3-4-6-15(13)25-19-16/h9-10,14H,2-8,11H2,1H3/t14-/m1/s1
InChIKeyNYRISZWSZBENIN-CQSZACIVSA-N
MW378.45 g/mol
LogP1.38
Rot. Bonds3

About [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 129334685) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID129334685
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2noc3c2CCCC3)cn1
InChIInChI=1S/C17H22N4O4S/c1-2-20-10-12(9-18-20)14-11-26(23,24)8-7-21(14)17(22)16-13-5-3-4-6-15(13)25-19-16/h9-10,14H,2-8,11H2,1H3/t14-/m1/s1
InChIKeyNYRISZWSZBENIN-CQSZACIVSA-N
XLogP1.38
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 129335335
[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 129000053
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone
CID 129340226
[(2R,5R)-5-ethyloxolan-2-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129335151
1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone
CID 129341675
1,3-benzodioxol-4-yl-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129341517
[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129333688
[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 129000119
1-benzofuran-3-yl-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129000072
(3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 129478093
(2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one
CID 129330088
[(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129340038

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 129334685) is [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is CCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2noc3c2CCCC3)cn1.
What is the InChIKey of [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is NYRISZWSZBENIN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-2-20-10-12(9-18-20)14-11-26(23,24)8-7-21(14)17(22)16-13-5-3-4-6-15(13)25-19-16/h9-10,14H,2-8,11H2,1H3/t14-/m1/s1.
What are the key properties of [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 378.45 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 129334685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).