N-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine

C12H17ClN4O2S — CID 106046898

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCOCCNCc1nnc(NCCc2ccc(Cl)s2)o1
InChIInChI=1S/C12H17ClN4O2S/c1-18-7-6-14-8-11-16-17-12(19-11)15-5-4-9-2-3-10(13)20-9/h2-3,14H,4-8H2,1H3,(H,15,17)
InChIKeyVAZFXEIJZCOXEM-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.18
Rot. Bonds9

About N-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine

N-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106046898) has the molecular formula C12H17ClN4O2S and a molecular weight of 316.81 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106046898
Molecular FormulaC12H17ClN4O2S
Molecular Weight316.81 g/mol
Exact Mass316.08
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCOCCNCc1nnc(NCCc2ccc(Cl)s2)o1
InChIInChI=1S/C12H17ClN4O2S/c1-18-7-6-14-8-11-16-17-12(19-11)15-5-4-9-2-3-10(13)20-9/h2-3,14H,4-8H2,1H3,(H,15,17)
InChIKeyVAZFXEIJZCOXEM-UHFFFAOYSA-N
XLogP2.18
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methoxyethylamino)methyl]-N-(2-thiophen-2-ylethyl)-1,3,4-oxadiazol-2-amine
CID 106968158
5-(2-chloroethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106052181
5-[(2-methoxyethylamino)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106960372
N-[(5-chlorothiophen-2-yl)methyl]-2-methoxyethanamine
CID 28565625
5-[(2-methoxyethylamino)methyl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106960965
N-[2-(2-methoxyethoxy)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106970247
N-[(4-bromophenyl)methyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968346
N-(2-ethoxyethyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966006
5-[(2-methoxyethylamino)methyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106970844
N-[(5-chlorothiophen-2-yl)methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106962307
5-[(2-methoxyethylamino)methyl]-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106963512
5-(1-chloroethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106052182

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine (CID 106046898) is N-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine is COCCNCc1nnc(NCCc2ccc(Cl)s2)o1.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is VAZFXEIJZCOXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2S/c1-18-7-6-14-8-11-16-17-12(19-11)15-5-4-9-2-3-10(13)20-9/h2-3,14H,4-8H2,1H3,(H,15,17).
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine?
N-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 316.81 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106046898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).