4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide

C15H19N3O2S — CID 77087015

IUPAC4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1ccc(-n2cccn2)c(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C15H19N3O2S/c1-13-3-4-15(18-6-2-5-16-18)14(11-13)12-17-7-9-21(19,20)10-8-17/h2-6,11H,7-10,12H2,1H3
InChIKeyNUCZBGITTRZFIV-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.41
Rot. Bonds3

About 4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide

4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 77087015) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID77087015
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1ccc(-n2cccn2)c(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C15H19N3O2S/c1-13-3-4-15(18-6-2-5-16-18)14(11-13)12-17-7-9-21(19,20)10-8-17/h2-6,11H,7-10,12H2,1H3
InChIKeyNUCZBGITTRZFIV-UHFFFAOYSA-N
XLogP1.41
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide (CID 77087015) is 4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide is Cc1ccc(-n2cccn2)c(CN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is NUCZBGITTRZFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-13-3-4-15(18-6-2-5-16-18)14(11-13)12-17-7-9-21(19,20)10-8-17/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide?
4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 305.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 77087015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).