N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide

C25H21ClN2O2S — CID 46277666

IUPACN-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide
SMILESCc1ccc(SCc2nc(-c3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)oc2C)cc1
InChIInChI=1S/C25H21ClN2O2S/c1-16-3-13-22(14-4-16)31-15-23-17(2)30-25(28-23)19-7-5-18(6-8-19)24(29)27-21-11-9-20(26)10-12-21/h3-14H,15H2,1-2H3,(H,27,29)
InChIKeyOHSYOBMOEFYBCA-UHFFFAOYSA-N
MW448.98 g/mol
LogP7.16
Rot. Bonds6

About N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide

N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide (PubChem CID 46277666) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide
PubChem CID46277666
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC NameN-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide
SMILESCc1ccc(SCc2nc(-c3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)oc2C)cc1
InChIInChI=1S/C25H21ClN2O2S/c1-16-3-13-22(14-4-16)31-15-23-17(2)30-25(28-23)19-7-5-18(6-8-19)24(29)27-21-11-9-20(26)10-12-21/h3-14H,15H2,1-2H3,(H,27,29)
InChIKeyOHSYOBMOEFYBCA-UHFFFAOYSA-N
XLogP7.16
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethoxyphenyl)-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 46277718
N-(2,4-dimethoxyphenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide
CID 46277670
4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid
CID 53213346
N-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 51064723
N-[(3-methoxyphenyl)methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide
CID 20916738
N-butyl-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916826
N-butan-2-yl-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916786
N-(4-methoxyphenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide
CID 46277742
4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 20916740
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 22779188
N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-methylbenzamide
CID 1047427
N-(3,5-dimethylphenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide
CID 46277752

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide?
The IUPAC name of N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide (CID 46277666) is N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide is Cc1ccc(SCc2nc(-c3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)oc2C)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide?
The InChIKey is OHSYOBMOEFYBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-16-3-13-22(14-4-16)31-15-23-17(2)30-25(28-23)19-7-5-18(6-8-19)24(29)27-21-11-9-20(26)10-12-21/h3-14H,15H2,1-2H3,(H,27,29).
What are the key properties of N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide?
N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide has a molecular weight of 448.98 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]benzamide is sourced from PubChem (CID 46277666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).