2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine

C22H27N5O2S — CID 111865444

IUPAC2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1noc(C/N=C(\NCCSc2ccccc2)Nc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C22H27N5O2S/c1-16(2)28-19-11-9-18(10-12-19)26-22(24-15-21-25-17(3)27-29-21)23-13-14-30-20-7-5-4-6-8-20/h4-12,16H,13-15H2,1-3H3,(H2,23,24,26)
InChIKeyUNVSCEBHFVSDIK-UHFFFAOYSA-N
MW425.56 g/mol
LogP4.52
Rot. Bonds9

About 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine

2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111865444) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111865444
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1noc(C/N=C(\NCCSc2ccccc2)Nc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C22H27N5O2S/c1-16(2)28-19-11-9-18(10-12-19)26-22(24-15-21-25-17(3)27-29-21)23-13-14-30-20-7-5-4-6-8-20/h4-12,16H,13-15H2,1-3H3,(H2,23,24,26)
InChIKeyUNVSCEBHFVSDIK-UHFFFAOYSA-N
XLogP4.52
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111875539
N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866939
N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline
CID 79213159
N-tert-butyl-2-[[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866824
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 109493486
1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862519
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872145
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111076166
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111602077
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111875516
1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871790
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 103901506

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine (CID 111865444) is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine is Cc1noc(C/N=C(\NCCSc2ccccc2)Nc2ccc(OC(C)C)cc2)n1.
What is the InChIKey of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is UNVSCEBHFVSDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-16(2)28-19-11-9-18(10-12-19)26-22(24-15-21-25-17(3)27-29-21)23-13-14-30-20-7-5-4-6-8-20/h4-12,16H,13-15H2,1-3H3,(H2,23,24,26).
What are the key properties of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine?
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 425.56 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111865444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).