[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone

C16H20N4O3S — CID 129335335

IUPAC[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2ccc(C)nc2)cn1
InChIInChI=1S/C16H20N4O3S/c1-3-19-10-14(9-18-19)15-11-24(22,23)7-6-20(15)16(21)13-5-4-12(2)17-8-13/h4-5,8-10,15H,3,6-7,11H2,1-2H3/t15-/m1/s1
InChIKeyPAUVSGKTPGRTKH-OAHLLOKOSA-N
MW348.43 g/mol
LogP1.22
Rot. Bonds3

About [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone

[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 129335335) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID129335335
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2ccc(C)nc2)cn1
InChIInChI=1S/C16H20N4O3S/c1-3-19-10-14(9-18-19)15-11-24(22,23)7-6-20(15)16(21)13-5-4-12(2)17-8-13/h4-5,8-10,15H,3,6-7,11H2,1-2H3/t15-/m1/s1
InChIKeyPAUVSGKTPGRTKH-OAHLLOKOSA-N
XLogP1.22
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone (CID 129335335) is [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone is CCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2ccc(C)nc2)cn1.
What is the InChIKey of [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is PAUVSGKTPGRTKH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-19-10-14(9-18-19)15-11-24(22,23)7-6-20(15)16(21)13-5-4-12(2)17-8-13/h4-5,8-10,15H,3,6-7,11H2,1-2H3/t15-/m1/s1.
What are the key properties of [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone?
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 348.43 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 129335335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).