3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline

C16H16N2OS3 — CID 97064705

IUPAC3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
SMILESC[S@@](=O)Cc1cccc(NCc2csc(-c3ccsc3)n2)c1
InChIInChI=1S/C16H16N2OS3/c1-22(19)11-12-3-2-4-14(7-12)17-8-15-10-21-16(18-15)13-5-6-20-9-13/h2-7,9-10,17H,8,11H2,1H3/t22-/m1/s1
InChIKeyCEGVXLMBNYOSHG-JOCHJYFZSA-N
MW348.52 g/mol
LogP4.36
Rot. Bonds6

About 3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline

3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 97064705) has the molecular formula C16H16N2OS3 and a molecular weight of 348.52 g/mol. Its IUPAC name is 3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID97064705
Molecular FormulaC16H16N2OS3
Molecular Weight348.52 g/mol
Exact Mass348.04
IUPAC Name3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
SMILESC[S@@](=O)Cc1cccc(NCc2csc(-c3ccsc3)n2)c1
InChIInChI=1S/C16H16N2OS3/c1-22(19)11-12-3-2-4-14(7-12)17-8-15-10-21-16(18-15)13-5-6-20-9-13/h2-7,9-10,17H,8,11H2,1H3/t22-/m1/s1
InChIKeyCEGVXLMBNYOSHG-JOCHJYFZSA-N
XLogP4.36
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline with MolForge

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Related Compounds

2-ethyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
CID 78817000
4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
CID 112796910
3-fluoro-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]aniline
CID 43407819
N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-3-methylaniline
CID 43407810
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]phenol
CID 43628520
N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]thiophen-3-amine
CID 66350578
2-methyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
CID 115573430
tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate
CID 55647682
4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 78853478
3-ethyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline
CID 60727503
N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline
CID 75385435
3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline
CID 75413450

Frequently Asked Questions

What is the IUPAC name of 3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline (CID 97064705) is 3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline is C[S@@](=O)Cc1cccc(NCc2csc(-c3ccsc3)n2)c1.
What is the InChIKey of 3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is CEGVXLMBNYOSHG-JOCHJYFZSA-N. The full InChI is InChI=1S/C16H16N2OS3/c1-22(19)11-12-3-2-4-14(7-12)17-8-15-10-21-16(18-15)13-5-6-20-9-13/h2-7,9-10,17H,8,11H2,1H3/t22-/m1/s1.
What are the key properties of 3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline?
3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 348.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 97064705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).