1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine

C15H22N4O2S — CID 75364706

IUPAC1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCOCCCN/C(=N\Cc1cc(C)no1)NCc1cccs1
InChIInChI=1S/C15H22N4O2S/c1-12-9-13(21-19-12)10-17-15(16-6-4-7-20-2)18-11-14-5-3-8-22-14/h3,5,8-9H,4,6-7,10-11H2,1-2H3,(H2,16,17,18)
InChIKeyMJGJKHWJWNKDJG-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.32
Rot. Bonds8

About 1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine

1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 75364706) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID75364706
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCOCCCN/C(=N\Cc1cc(C)no1)NCc1cccs1
InChIInChI=1S/C15H22N4O2S/c1-12-9-13(21-19-12)10-17-15(16-6-4-7-20-2)18-11-14-5-3-8-22-14/h3,5,8-9H,4,6-7,10-11H2,1-2H3,(H2,16,17,18)
InChIKeyMJGJKHWJWNKDJG-UHFFFAOYSA-N
XLogP2.32
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 71865317
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110974708
1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110974619
1-[2-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111584721
1-ethyl-3-(3-methoxypropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584560
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111400665
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258581
N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111674796
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111494598
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111407533
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257768
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111257915

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 75364706) is 1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine is COCCCN/C(=N\Cc1cc(C)no1)NCc1cccs1.
What is the InChIKey of 1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is MJGJKHWJWNKDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-12-9-13(21-19-12)10-17-15(16-6-4-7-20-2)18-11-14-5-3-8-22-14/h3,5,8-9H,4,6-7,10-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 322.43 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 75364706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).