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

C16H17N3O2S — CID 112777798

IUPACN-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide
SMILESCc1noc(C)c1CSCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-12-15(13(2)21-18-12)10-22-11-16(20)19(9-8-17)14-6-4-3-5-7-14/h3-7H,9-11H2,1-2H3
InChIKeyBSZKGOHGUIETKM-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.08
Rot. Bonds6

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

N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide (PubChem CID 112777798) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide
PubChem CID112777798
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide
SMILESCc1noc(C)c1CSCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-12-15(13(2)21-18-12)10-22-11-16(20)19(9-8-17)14-6-4-3-5-7-14/h3-7H,9-11H2,1-2H3
InChIKeyBSZKGOHGUIETKM-UHFFFAOYSA-N
XLogP3.08
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 86906521
ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511
2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 29432216
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 31105164
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230784
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 31101751
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
CID 82178409
2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid
CID 60919980
N-(cyanomethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7815925
N-[2-(dimethylamino)-2-phenylethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 84603506
N-(1H-benzimidazol-2-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18107989

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide (CID 112777798) is N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide is Cc1noc(C)c1CSCC(=O)N(CC#N)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide?
The InChIKey is BSZKGOHGUIETKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-12-15(13(2)21-18-12)10-22-11-16(20)19(9-8-17)14-6-4-3-5-7-14/h3-7H,9-11H2,1-2H3.
What are the key properties of N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide?
N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide has a molecular weight of 315.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide is sourced from PubChem (CID 112777798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).