1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

C21H34N6O2S — CID 111981815

IUPAC1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(C)s1)N1CCOCC1)NCCc1nc(C(C)C)no1
InChIInChI=1S/C21H34N6O2S/c1-5-22-21(23-9-8-19-25-20(15(2)3)26-29-19)24-14-17(18-7-6-16(4)30-18)27-10-12-28-13-11-27/h6-7,15,17H,5,8-14H2,1-4H3,(H2,22,23,24)
InChIKeyZJQNNFNKBUALTG-UHFFFAOYSA-N
MW434.61 g/mol
LogP2.73
Rot. Bonds9

About 1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111981815) has the molecular formula C21H34N6O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111981815
Molecular FormulaC21H34N6O2S
Molecular Weight434.61 g/mol
Exact Mass434.25
IUPAC Name1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(C)s1)N1CCOCC1)NCCc1nc(C(C)C)no1
InChIInChI=1S/C21H34N6O2S/c1-5-22-21(23-9-8-19-25-20(15(2)3)26-29-19)24-14-17(18-7-6-16(4)30-18)27-10-12-28-13-11-27/h6-7,15,17H,5,8-14H2,1-4H3,(H2,22,23,24)
InChIKeyZJQNNFNKBUALTG-UHFFFAOYSA-N
XLogP2.73
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111981815) is 1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is CCN/C(=N\CC(c1ccc(C)s1)N1CCOCC1)NCCc1nc(C(C)C)no1.
What is the InChIKey of 1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is ZJQNNFNKBUALTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2S/c1-5-22-21(23-9-8-19-25-20(15(2)3)26-29-19)24-14-17(18-7-6-16(4)30-18)27-10-12-28-13-11-27/h6-7,15,17H,5,8-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 434.61 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111981815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).