2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline

C16H22N2O2S2 — CID 71986927

IUPAC2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline
SMILESCc1ccccc1N(Cc1csc(CS(C)(=O)=O)n1)C(C)C
InChIInChI=1S/C16H22N2O2S2/c1-12(2)18(15-8-6-5-7-13(15)3)9-14-10-21-16(17-14)11-22(4,19)20/h5-8,10,12H,9,11H2,1-4H3
InChIKeyAJYHEXKJGVUNSK-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.41
Rot. Bonds6

About 2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline

2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline (PubChem CID 71986927) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline
PubChem CID71986927
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline
SMILESCc1ccccc1N(Cc1csc(CS(C)(=O)=O)n1)C(C)C
InChIInChI=1S/C16H22N2O2S2/c1-12(2)18(15-8-6-5-7-13(15)3)9-14-10-21-16(17-14)11-22(4,19)20/h5-8,10,12H,9,11H2,1-4H3
InChIKeyAJYHEXKJGVUNSK-UHFFFAOYSA-N
XLogP3.41
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline?
The IUPAC name of 2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline (CID 71986927) is 2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline.
What is the SMILES notation for 2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline?
The canonical SMILES for 2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline is Cc1ccccc1N(Cc1csc(CS(C)(=O)=O)n1)C(C)C.
What is the InChIKey of 2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline?
The InChIKey is AJYHEXKJGVUNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-12(2)18(15-8-6-5-7-13(15)3)9-14-10-21-16(17-14)11-22(4,19)20/h5-8,10,12H,9,11H2,1-4H3.
What are the key properties of 2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline?
2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline has a molecular weight of 338.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline is sourced from PubChem (CID 71986927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).