N-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

C15H14ClN3O2S — CID 8024479

IUPACN-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H14ClN3O2S/c1-9-13(10(2)21-19-9)7-22-8-15(20)18-12-4-3-11(6-17)14(16)5-12/h3-5H,7-8H2,1-2H3,(H,18,20)
InChIKeyBPWIQQCAILFKOE-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.69
Rot. Bonds5

About N-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

N-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (PubChem CID 8024479) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
PubChem CID8024479
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H14ClN3O2S/c1-9-13(10(2)21-19-9)7-22-8-15(20)18-12-4-3-11(6-17)14(16)5-12/h3-5H,7-8H2,1-2H3,(H,18,20)
InChIKeyBPWIQQCAILFKOE-UHFFFAOYSA-N
XLogP3.69
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (CID 8024479) is N-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is Cc1noc(C)c1CSCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is BPWIQQCAILFKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-9-13(10(2)21-19-9)7-22-8-15(20)18-12-4-3-11(6-17)14(16)5-12/h3-5H,7-8H2,1-2H3,(H,18,20).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
N-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 335.82 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 8024479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).