N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide

C11H13N3O2S2 — CID 82531366

IUPACN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide
SMILESCC(=O)c1sc(NC(=O)CSCCC#N)nc1C
InChIInChI=1S/C11H13N3O2S2/c1-7-10(8(2)15)18-11(13-7)14-9(16)6-17-5-3-4-12/h3,5-6H2,1-2H3,(H,13,14,16)
InChIKeyONYQVXRBSYBLRJ-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.24
Rot. Bonds6

About N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide (PubChem CID 82531366) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide
PubChem CID82531366
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide
SMILESCC(=O)c1sc(NC(=O)CSCCC#N)nc1C
InChIInChI=1S/C11H13N3O2S2/c1-7-10(8(2)15)18-11(13-7)14-9(16)6-17-5-3-4-12/h3,5-6H2,1-2H3,(H,13,14,16)
InChIKeyONYQVXRBSYBLRJ-UHFFFAOYSA-N
XLogP2.24
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82531751
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)propanamide
CID 19183925
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(cyanomethylsulfonyl)acetamide
CID 82531524
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254698
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propan-2-yloxyacetamide
CID 43853851
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 9458877
2-(3-cyanopropylsulfanyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 82531236
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 108801631
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-naphthalen-2-ylacetamide
CID 16849339
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-ethoxyphenoxy)acetamide
CID 19177786
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 19178514
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108808019

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide?
The IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide (CID 82531366) is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide.
What is the SMILES notation for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide?
The canonical SMILES for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide is CC(=O)c1sc(NC(=O)CSCCC#N)nc1C.
What is the InChIKey of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide?
The InChIKey is ONYQVXRBSYBLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-7-10(8(2)15)18-11(13-7)14-9(16)6-17-5-3-4-12/h3,5-6H2,1-2H3,(H,13,14,16).
What are the key properties of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide?
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide has a molecular weight of 283.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide is sourced from PubChem (CID 82531366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).