4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide

C16H29N3O2S — CID 136519675

IUPAC4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
SMILESCc1nn(C(C)(C)C)c(C)c1CN1CCS(=O)(=O)C(C)(C)C1
InChIInChI=1S/C16H29N3O2S/c1-12-14(13(2)19(17-12)15(3,4)5)10-18-8-9-22(20,21)16(6,7)11-18/h8-11H2,1-7H3
InChIKeyUCCXOJSXNQCMHP-UHFFFAOYSA-N
MW327.49 g/mol
LogP2.26
Rot. Bonds2

About 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide

4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide (PubChem CID 136519675) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
PubChem CID136519675
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Name4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
SMILESCc1nn(C(C)(C)C)c(C)c1CN1CCS(=O)(=O)C(C)(C)C1
InChIInChI=1S/C16H29N3O2S/c1-12-14(13(2)19(17-12)15(3,4)5)10-18-8-9-22(20,21)16(6,7)11-18/h8-11H2,1-7H3
InChIKeyUCCXOJSXNQCMHP-UHFFFAOYSA-N
XLogP2.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide (CID 136519675) is 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide is Cc1nn(C(C)(C)C)c(C)c1CN1CCS(=O)(=O)C(C)(C)C1.
What is the InChIKey of 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is UCCXOJSXNQCMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-12-14(13(2)19(17-12)15(3,4)5)10-18-8-9-22(20,21)16(6,7)11-18/h8-11H2,1-7H3.
What are the key properties of 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide?
4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 327.49 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 136519675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).