N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C25H17Cl2N3O2S — CID 23905941

IUPACN-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C25H17Cl2N3O2S/c1-15-22(24(30-32-15)23-18(26)5-4-6-19(23)27)25(31)29-20-7-2-3-8-21(20)33-14-17-11-9-16(13-28)10-12-17/h2-12H,14H2,1H3,(H,29,31)
InChIKeyMSVFJDMPDMQKBC-UHFFFAOYSA-N
MW494.40 g/mol
LogP7.37
Rot. Bonds6

About N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 23905941) has the molecular formula C25H17Cl2N3O2S and a molecular weight of 494.40 g/mol. Its IUPAC name is N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID23905941
Molecular FormulaC25H17Cl2N3O2S
Molecular Weight494.40 g/mol
Exact Mass493.04
IUPAC NameN-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C25H17Cl2N3O2S/c1-15-22(24(30-32-15)23-18(26)5-4-6-19(23)27)25(31)29-20-7-2-3-8-21(20)33-14-17-11-9-16(13-28)10-12-17/h2-12H,14H2,1H3,(H,29,31)
InChIKeyMSVFJDMPDMQKBC-UHFFFAOYSA-N
XLogP7.37
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide with MolForge

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Related Compounds

3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide
CID 134097099
3-(2,6-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1365098
3-(2,6-dichlorophenyl)-N-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1369580
3-(2-chloro-6-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1129473
3-(2,6-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1222128
3-(2,6-dichlorophenyl)-5-methyl-N-[4-(phenylcarbamoylamino)phenyl]-1,2-oxazole-4-carboxamide
CID 31825313
3-(2-chloro-6-fluorophenyl)-N-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 9209306
3-(2,6-dichlorophenyl)-5-methyl-N-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazole-4-carboxamide
CID 5070431
3-(2,6-dichlorophenyl)-N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1008270
3-(2,6-dichlorophenyl)-5-methyl-N-(4-methylsulfanylphenyl)-1,2-oxazole-4-carboxamide
CID 39644444
3-(2-chlorophenyl)-N-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2996672
N-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 714929

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 23905941) is N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1SCc1ccc(C#N)cc1.
What is the InChIKey of N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is MSVFJDMPDMQKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3O2S/c1-15-22(24(30-32-15)23-18(26)5-4-6-19(23)27)25(31)29-20-7-2-3-8-21(20)33-14-17-11-9-16(13-28)10-12-17/h2-12H,14H2,1H3,(H,29,31).
What are the key properties of N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 494.40 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 23905941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).