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

C19H30N6O2S — CID 111554467

IUPAC2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C19H30N6O2S/c1-14(2)18-23-17(27-24-18)6-7-21-19(20-3)22-13-15(16-5-4-12-28-16)25-8-10-26-11-9-25/h4-5,12,14-15H,6-11,13H2,1-3H3,(H2,20,21,22)
InChIKeyNVOAZEPILGBONF-UHFFFAOYSA-N
MW406.56 g/mol
LogP2.04
Rot. Bonds8

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

2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111554467) has the molecular formula C19H30N6O2S and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111554467
Molecular FormulaC19H30N6O2S
Molecular Weight406.56 g/mol
Exact Mass406.22
IUPAC Name2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C19H30N6O2S/c1-14(2)18-23-17(27-24-18)6-7-21-19(20-3)22-13-15(16-5-4-12-28-16)25-8-10-26-11-9-25/h4-5,12,14-15H,6-11,13H2,1-3H3,(H2,20,21,22)
InChIKeyNVOAZEPILGBONF-UHFFFAOYSA-N
XLogP2.04
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 52.04
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-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111554467) is 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-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-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-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(c1cccs1)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is NVOAZEPILGBONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2S/c1-14(2)18-23-17(27-24-18)6-7-21-19(20-3)22-13-15(16-5-4-12-28-16)25-8-10-26-11-9-25/h4-5,12,14-15H,6-11,13H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 406.56 g/mol, XLogP of 2.04, 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-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111554467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).