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

C11H10N6O2S2 — CID 102630109

IUPAC2-[[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
SMILESNCc1nnc(SCC(=O)Nc2cccc3c2N=S=N3)o1
InChIInChI=1S/C11H10N6O2S2/c12-4-9-14-15-11(19-9)20-5-8(18)13-6-2-1-3-7-10(6)17-21-16-7/h1-3H,4-5,12H2,(H,13,18)
InChIKeyZXCQYVFXHUFTOO-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.99
Rot. Bonds5

About 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

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 (PubChem CID 102630109) has the molecular formula C11H10N6O2S2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID102630109
Molecular FormulaC11H10N6O2S2
Molecular Weight322.38 g/mol
Exact Mass322.03
IUPAC Name2-[[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
SMILESNCc1nnc(SCC(=O)Nc2cccc3c2N=S=N3)o1
InChIInChI=1S/C11H10N6O2S2/c12-4-9-14-15-11(19-9)20-5-8(18)13-6-2-1-3-7-10(6)17-21-16-7/h1-3H,4-5,12H2,(H,13,18)
InChIKeyZXCQYVFXHUFTOO-UHFFFAOYSA-N
XLogP1.99
TPSA118.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 79682658
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 102630631
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 102630125
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 102630188
N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
CID 7549614
2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16761436
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 102630549
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 102629880
2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 934007
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 102629870
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 126024053
2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 134010615

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCc1nnc(SCC(=O)Nc2cccc3c2N=S=N3)o1.
What is the InChIKey of 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?
The InChIKey is ZXCQYVFXHUFTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O2S2/c12-4-9-14-15-11(19-9)20-5-8(18)13-6-2-1-3-7-10(6)17-21-16-7/h1-3H,4-5,12H2,(H,13,18).
What are the key properties of 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?
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 has a molecular weight of 322.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102630109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).