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

C11H11IN4O2S — CID 102630631

IUPAC2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
SMILESNCc1nnc(SCC(=O)Nc2cccc(I)c2)o1
InChIInChI=1S/C11H11IN4O2S/c12-7-2-1-3-8(4-7)14-9(17)6-19-11-16-15-10(5-13)18-11/h1-4H,5-6,13H2,(H,14,17)
InChIKeyCDTXNWUHUNAJDF-UHFFFAOYSA-N
MW390.21 g/mol
LogP1.86
Rot. Bonds5

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

2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide (PubChem CID 102630631) has the molecular formula C11H11IN4O2S and a molecular weight of 390.21 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
PubChem CID102630631
Molecular FormulaC11H11IN4O2S
Molecular Weight390.21 g/mol
Exact Mass389.96
IUPAC Name2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
SMILESNCc1nnc(SCC(=O)Nc2cccc(I)c2)o1
InChIInChI=1S/C11H11IN4O2S/c12-7-2-1-3-8(4-7)14-9(17)6-19-11-16-15-10(5-13)18-11/h1-4H,5-6,13H2,(H,14,17)
InChIKeyCDTXNWUHUNAJDF-UHFFFAOYSA-N
XLogP1.86
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 92658768
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 102630188
N-(3-iodophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112782883
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 102630125
2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide;hydrochloride
CID 52994583
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 17245159
N-(3-iodophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2535856
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 63315681
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride
CID 44661009
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-pyridin-4-ylacetamide
CID 4044910
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 102630109
2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 1124651

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide?
The IUPAC name of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide (CID 102630631) is 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide?
The canonical SMILES for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide is NCc1nnc(SCC(=O)Nc2cccc(I)c2)o1.
What is the InChIKey of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide?
The InChIKey is CDTXNWUHUNAJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O2S/c12-7-2-1-3-8(4-7)14-9(17)6-19-11-16-15-10(5-13)18-11/h1-4H,5-6,13H2,(H,14,17).
What are the key properties of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide?
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide has a molecular weight of 390.21 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide is sourced from PubChem (CID 102630631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).