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

C20H32N6O2S — CID 111981457

IUPAC2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NCC(c1ccc(C)s1)N1CCOCC1
InChIInChI=1S/C20H32N6O2S/c1-14(2)19-24-18(28-25-19)7-8-22-20(21-4)23-13-16(17-6-5-15(3)29-17)26-9-11-27-12-10-26/h5-6,14,16H,7-13H2,1-4H3,(H2,21,22,23)
InChIKeyXERUEQWEVHWKEJ-UHFFFAOYSA-N
MW420.58 g/mol
LogP2.34
Rot. Bonds8

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

2-methyl-1-[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 111981457) has the molecular formula C20H32N6O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-methyl-1-[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 Name2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111981457
Molecular FormulaC20H32N6O2S
Molecular Weight420.58 g/mol
Exact Mass420.23
IUPAC Name2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NCC(c1ccc(C)s1)N1CCOCC1
InChIInChI=1S/C20H32N6O2S/c1-14(2)19-24-18(28-25-19)7-8-22-20(21-4)23-13-16(17-6-5-15(3)29-17)26-9-11-27-12-10-26/h5-6,14,16H,7-13H2,1-4H3,(H2,21,22,23)
InChIKeyXERUEQWEVHWKEJ-UHFFFAOYSA-N
XLogP2.34
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.34
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 2-methyl-1-[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 2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111981457) is 2-methyl-1-[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 2-methyl-1-[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 2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is C/N=C(\NCCc1nc(C(C)C)no1)NCC(c1ccc(C)s1)N1CCOCC1.
What is the InChIKey of 2-methyl-1-[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 XERUEQWEVHWKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2S/c1-14(2)19-24-18(28-25-19)7-8-22-20(21-4)23-13-16(17-6-5-15(3)29-17)26-9-11-27-12-10-26/h5-6,14,16H,7-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
2-methyl-1-[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 420.58 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[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 111981457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).