[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone

C14H18N4O3S2 — CID 129333688

IUPAC[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
SMILESCCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)c2csnc2C)cn1
InChIInChI=1S/C14H18N4O3S2/c1-3-17-7-11(6-15-17)13-9-23(20,21)5-4-18(13)14(19)12-8-22-16-10(12)2/h6-8,13H,3-5,9H2,1-2H3/t13-/m0/s1
InChIKeyMQQLMOCUZHOHBW-ZDUSSCGKSA-N
MW354.46 g/mol
LogP1.28
Rot. Bonds3

About [(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone

[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone (PubChem CID 129333688) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is [(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
PubChem CID129333688
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Name[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
SMILESCCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)c2csnc2C)cn1
InChIInChI=1S/C14H18N4O3S2/c1-3-17-7-11(6-15-17)13-9-23(20,21)5-4-18(13)14(19)12-8-22-16-10(12)2/h6-8,13H,3-5,9H2,1-2H3/t13-/m0/s1
InChIKeyMQQLMOCUZHOHBW-ZDUSSCGKSA-N
XLogP1.28
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone?
The IUPAC name of [(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone (CID 129333688) is [(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone?
The canonical SMILES for [(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone is CCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)c2csnc2C)cn1.
What is the InChIKey of [(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone?
The InChIKey is MQQLMOCUZHOHBW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-3-17-7-11(6-15-17)13-9-23(20,21)5-4-18(13)14(19)12-8-22-16-10(12)2/h6-8,13H,3-5,9H2,1-2H3/t13-/m0/s1.
What are the key properties of [(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone?
[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone has a molecular weight of 354.46 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone is sourced from PubChem (CID 129333688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).