2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide

C13H13N5O2S — CID 102630706

IUPAC2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
SMILESN#CCN(C(=O)CSc1nnc(CN)o1)c1ccccc1
InChIInChI=1S/C13H13N5O2S/c14-6-7-18(10-4-2-1-3-5-10)12(19)9-21-13-17-16-11(8-15)20-13/h1-5H,7-9,15H2
InChIKeyBFQGHVBOLDTZIK-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.18
Rot. Bonds6

About 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide

2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide (PubChem CID 102630706) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
PubChem CID102630706
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
SMILESN#CCN(C(=O)CSc1nnc(CN)o1)c1ccccc1
InChIInChI=1S/C13H13N5O2S/c14-6-7-18(10-4-2-1-3-5-10)12(19)9-21-13-17-16-11(8-15)20-13/h1-5H,7-9,15H2
InChIKeyBFQGHVBOLDTZIK-UHFFFAOYSA-N
XLogP1.18
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 29432768
N-(cyanomethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7815925
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31101446
N-(cyanomethyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8663158
N-(cyanomethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 29432290
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 78763038
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 43301599
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)-N-(2-cyanoethyl)acetamide
CID 7420241
N-(2-cyanoethyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7376793
N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706051
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 7661151
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 35989769

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?
The IUPAC name of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide (CID 102630706) is 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?
The canonical SMILES for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide is N#CCN(C(=O)CSc1nnc(CN)o1)c1ccccc1.
What is the InChIKey of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?
The InChIKey is BFQGHVBOLDTZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c14-6-7-18(10-4-2-1-3-5-10)12(19)9-21-13-17-16-11(8-15)20-13/h1-5H,7-9,15H2.
What are the key properties of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide has a molecular weight of 303.35 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide is sourced from PubChem (CID 102630706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).