N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide

C14H19N9O5S2 — CID 172953642

IUPACN-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
SMILESCC(=O)NCCSc1nonc1/C(N)=N\O.CC(=O)NCCSc1nonc1C#N
InChIInChI=1S/C7H11N5O3S.C7H8N4O2S/c1-4(13)9-2-3-16-7-5(6(8)10-14)11-15-12-7;1-5(12)9-2-3-14-7-6(4-8)10-13-11-7/h14H,2-3H2,1H3,(H2,8,10)(H,9,13);2-3H2,1H3,(H,9,12)
InChIKeyFVAJQIGAVLAQIE-UHFFFAOYSA-N
MW457.50 g/mol
LogP-0.44
Rot. Bonds9

About N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide

N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide (PubChem CID 172953642) has the molecular formula C14H19N9O5S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
PubChem CID172953642
Molecular FormulaC14H19N9O5S2
Molecular Weight457.50 g/mol
Exact Mass457.10
IUPAC NameN-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
SMILESCC(=O)NCCSc1nonc1/C(N)=N\O.CC(=O)NCCSc1nonc1C#N
InChIInChI=1S/C7H11N5O3S.C7H8N4O2S/c1-4(13)9-2-3-16-7-5(6(8)10-14)11-15-12-7;1-5(12)9-2-3-14-7-6(4-8)10-13-11-7/h14H,2-3H2,1H3,(H2,8,10)(H,9,13);2-3H2,1H3,(H,9,12)
InChIKeyFVAJQIGAVLAQIE-UHFFFAOYSA-N
XLogP-0.44
TPSA218.44 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide
CID 142298378
2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 154004264
N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 137223255
N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341909
N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide
CID 139520946
N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]acetamide
CID 24659819
N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341885
N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-methylazetidine-2-carboxamide
CID 139520666
N-[2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]acetamide
CID 102630633
4-[2-(methanesulfonamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 154601094
N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 142416532
2-acetamidoethyl N'-aminocarbamimidothioate
CID 77060911

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide?
The IUPAC name of N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide (CID 172953642) is N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide?
The canonical SMILES for N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide is CC(=O)NCCSc1nonc1/C(N)=N\O.CC(=O)NCCSc1nonc1C#N.
What is the InChIKey of N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide?
The InChIKey is FVAJQIGAVLAQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3S.C7H8N4O2S/c1-4(13)9-2-3-16-7-5(6(8)10-14)11-15-12-7;1-5(12)9-2-3-14-7-6(4-8)10-13-11-7/h14H,2-3H2,1H3,(H2,8,10)(H,9,13);2-3H2,1H3,(H,9,12).
What are the key properties of N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide?
N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide has a molecular weight of 457.50 g/mol, XLogP of -0.44, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide is sourced from PubChem (CID 172953642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).