N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C20H19ClN2O2S — CID 9471951

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O2S/c1-14-18(19(23-25-14)16-5-3-2-4-6-16)20(24)22-11-12-26-13-15-7-9-17(21)10-8-15/h2-10H,11-13H2,1H3,(H,22,24)
InChIKeyRAUIRDZHJZEBCJ-UHFFFAOYSA-N
MW386.90 g/mol
LogP4.97
Rot. Bonds7

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 9471951) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID9471951
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O2S/c1-14-18(19(23-25-14)16-5-3-2-4-6-16)20(24)22-11-12-26-13-15-7-9-17(21)10-8-15/h2-10H,11-13H2,1H3,(H,22,24)
InChIKeyRAUIRDZHJZEBCJ-UHFFFAOYSA-N
XLogP4.97
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2078310
5-methyl-3-phenyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide
CID 9472032
N'-[2-(4-chlorophenyl)acetyl]-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 29227737
N-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35702435
N-[2-(4-fluorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 831462
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2104842
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
CID 2741881
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
2,2-dimethyl-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]propanoic acid
CID 119249512
5-methyl-3-phenyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2-oxazole-4-carboxamide
CID 33157326
3-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 986975
N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 32826150

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 9471951) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NCCSCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is RAUIRDZHJZEBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-14-18(19(23-25-14)16-5-3-2-4-6-16)20(24)22-11-12-26-13-15-7-9-17(21)10-8-15/h2-10H,11-13H2,1H3,(H,22,24).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 386.90 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 9471951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).