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

C9H11N3O2S — CID 79194350

IUPACN-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)NC#N
InChIInChI=1S/C9H11N3O2S/c1-6-8(7(2)14-12-6)3-15-4-9(13)11-5-10/h3-4H2,1-2H3,(H,11,13)
InChIKeyBYWQUDCNSICROO-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.12
Rot. Bonds4

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

N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (PubChem CID 79194350) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
PubChem CID79194350
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC NameN-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)NC#N
InChIInChI=1S/C9H11N3O2S/c1-6-8(7(2)14-12-6)3-15-4-9(13)11-5-10/h3-4H2,1-2H3,(H,11,13)
InChIKeyBYWQUDCNSICROO-UHFFFAOYSA-N
XLogP1.12
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
CID 60623814
N-tert-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 51139661
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
N-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18105931
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78843398
N-(3-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18166286
3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 62674245
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-hydroxy-2,3-dimethylbutyl)acetamide
CID 111484487
N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]ethyl]cyclopropanecarboxamide
CID 51152967
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822176
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 61136408
(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 78975778

Frequently Asked Questions

What is the IUPAC name of N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (CID 79194350) is N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is Cc1noc(C)c1CSCC(=O)NC#N.
What is the InChIKey of N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is BYWQUDCNSICROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-6-8(7(2)14-12-6)3-15-4-9(13)11-5-10/h3-4H2,1-2H3,(H,11,13).
What are the key properties of N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 225.27 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 79194350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).