2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline

C18H16Cl2N2O2S — CID 99504465

IUPAC2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline
SMILESC[S@@](=O)Cc1ccc(Cl)c(NCc2ncc(-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C18H16Cl2N2O2S/c1-25(23)11-12-5-6-15(20)16(7-12)21-10-18-22-9-17(24-18)13-3-2-4-14(19)8-13/h2-9,21H,10-11H2,1H3/t25-/m1/s1
InChIKeyLOXKBBOGNCFVIO-RUZDIDTESA-N
MW395.31 g/mol
LogP5.14
Rot. Bonds6

About 2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline

2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline (PubChem CID 99504465) has the molecular formula C18H16Cl2N2O2S and a molecular weight of 395.31 g/mol. Its IUPAC name is 2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline
PubChem CID99504465
Molecular FormulaC18H16Cl2N2O2S
Molecular Weight395.31 g/mol
Exact Mass394.03
IUPAC Name2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline
SMILESC[S@@](=O)Cc1ccc(Cl)c(NCc2ncc(-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C18H16Cl2N2O2S/c1-25(23)11-12-5-6-15(20)16(7-12)21-10-18-22-9-17(24-18)13-3-2-4-14(19)8-13/h2-9,21H,10-11H2,1H3/t25-/m1/s1
InChIKeyLOXKBBOGNCFVIO-RUZDIDTESA-N
XLogP5.14
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.31
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline with MolForge

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Related Compounds

2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylamino]-N,N-dimethylbenzamide
CID 86930999
N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide
CID 86965112
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylamino]-N-prop-2-enylbenzamide
CID 86911558
[4-chloro-3-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methylamino]phenyl]methanol
CID 71985215
N-[2-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]ethyl]-2-methylpropan-2-amine
CID 65182024
2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline
CID 71997901
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylamino]pentanoic acid
CID 43631460
2-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 65183004
5-(3-chlorophenyl)-2-(pentan-3-ylsulfonylmethyl)-1,3-oxazole
CID 56823231
N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-1-phenylpropan-1-amine
CID 78817670
3-chloro-N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methoxyaniline
CID 86845217
methyl 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-methylamino]acetate
CID 60670524

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline?
The IUPAC name of 2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline (CID 99504465) is 2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline.
What is the SMILES notation for 2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline?
The canonical SMILES for 2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline is C[S@@](=O)Cc1ccc(Cl)c(NCc2ncc(-c3cccc(Cl)c3)o2)c1.
What is the InChIKey of 2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline?
The InChIKey is LOXKBBOGNCFVIO-RUZDIDTESA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S/c1-25(23)11-12-5-6-15(20)16(7-12)21-10-18-22-9-17(24-18)13-3-2-4-14(19)8-13/h2-9,21H,10-11H2,1H3/t25-/m1/s1.
What are the key properties of 2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline?
2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline has a molecular weight of 395.31 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline is sourced from PubChem (CID 99504465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).