1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

C22H29N5OS — CID 111592145

IUPAC1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC(c1cccs1)N(C)C
InChIInChI=1S/C22H29N5OS/c1-5-23-22(25-14-19(27(3)4)20-7-6-12-29-20)24-13-18-15-28-21(26-18)17-10-8-16(2)9-11-17/h6-12,15,19H,5,13-14H2,1-4H3,(H2,23,24,25)
InChIKeyXCAWRRHWNPKUIG-UHFFFAOYSA-N
MW411.58 g/mol
LogP4.07
Rot. Bonds8

About 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (PubChem CID 111592145) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
PubChem CID111592145
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC(c1cccs1)N(C)C
InChIInChI=1S/C22H29N5OS/c1-5-23-22(25-14-19(27(3)4)20-7-6-12-29-20)24-13-18-15-28-21(26-18)17-10-8-16(2)9-11-17/h6-12,15,19H,5,13-14H2,1-4H3,(H2,23,24,25)
InChIKeyXCAWRRHWNPKUIG-UHFFFAOYSA-N
XLogP4.07
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111554015
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111985550
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111674190
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180888
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111591132
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine
CID 111591703
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591220
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111711167
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553459
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980863
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535111
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590282

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (CID 111592145) is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC(c1cccs1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The InChIKey is XCAWRRHWNPKUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-5-23-22(25-14-19(27(3)4)20-7-6-12-29-20)24-13-18-15-28-21(26-18)17-10-8-16(2)9-11-17/h6-12,15,19H,5,13-14H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine has a molecular weight of 411.58 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is sourced from PubChem (CID 111592145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).