N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide

C18H17N3O2S — CID 108806231

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
SMILESCc1cc(C)c2onc(CC(=O)Nc3sc(C)c(C)c3C#N)c2c1
InChIInChI=1S/C18H17N3O2S/c1-9-5-10(2)17-13(6-9)15(21-23-17)7-16(22)20-18-14(8-19)11(3)12(4)24-18/h5-6H,7H2,1-4H3,(H,20,22)
InChIKeyNZSZMIWGTOIPJN-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.18
Rot. Bonds3

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide (PubChem CID 108806231) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
PubChem CID108806231
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
SMILESCc1cc(C)c2onc(CC(=O)Nc3sc(C)c(C)c3C#N)c2c1
InChIInChI=1S/C18H17N3O2S/c1-9-5-10(2)17-13(6-9)15(21-23-17)7-16(22)20-18-14(8-19)11(3)12(4)24-18/h5-6H,7H2,1-4H3,(H,20,22)
InChIKeyNZSZMIWGTOIPJN-UHFFFAOYSA-N
XLogP4.18
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806247
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108804375
N-(4-bromophenyl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108794442
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(3-methyl-2-pyridinyl)acetamide
CID 108806118
N-(4-acetylphenyl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806192
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 108806164
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-hydroxyethyl)acetamide
CID 108806273
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-iodoacetamide
CID 64787572
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 5199121
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-thiophen-2-ylacetamide
CID 1247526
2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylbenzoic acid
CID 108806265
2-(2-aminophenyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 61111501

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide (CID 108806231) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide is Cc1cc(C)c2onc(CC(=O)Nc3sc(C)c(C)c3C#N)c2c1.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide?
The InChIKey is NZSZMIWGTOIPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-9-5-10(2)17-13(6-9)15(21-23-17)7-16(22)20-18-14(8-19)11(3)12(4)24-18/h5-6H,7H2,1-4H3,(H,20,22).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide has a molecular weight of 339.42 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 108806231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).