(3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide

C15H27N3O3S — CID 124854144

IUPAC(3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide
SMILESCCn1cc([C@@H]2CS(=O)(=O)CCN2CCOCC(C)C)cn1
InChIInChI=1S/C15H27N3O3S/c1-4-18-10-14(9-16-18)15-12-22(19,20)8-6-17(15)5-7-21-11-13(2)3/h9-10,13,15H,4-8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyWRSUNKGJNAFRLH-HNNXBMFYSA-N
MW329.47 g/mol
LogP1.35
Rot. Bonds7

About (3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide

(3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 124854144) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is (3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide
PubChem CID124854144
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC Name(3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide
SMILESCCn1cc([C@@H]2CS(=O)(=O)CCN2CCOCC(C)C)cn1
InChIInChI=1S/C15H27N3O3S/c1-4-18-10-14(9-16-18)15-12-22(19,20)8-6-17(15)5-7-21-11-13(2)3/h9-10,13,15H,4-8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyWRSUNKGJNAFRLH-HNNXBMFYSA-N
XLogP1.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of (3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide (CID 124854144) is (3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for (3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for (3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide is CCn1cc([C@@H]2CS(=O)(=O)CCN2CCOCC(C)C)cn1.
What is the InChIKey of (3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is WRSUNKGJNAFRLH-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-4-18-10-14(9-16-18)15-12-22(19,20)8-6-17(15)5-7-21-11-13(2)3/h9-10,13,15H,4-8,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide?
(3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 329.47 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-ethylpyrazol-4-yl)-4-[2-(2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 124854144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).