2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H34IN5OS — CID 111510106

IUPAC2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N/C)NCC(c2cccs2)N2CCCC2)on1.I
InChIInChI=1S/C21H33N5OS.HI/c1-4-16(5-2)18-13-17(27-25-18)14-23-21(22-3)24-15-19(20-9-8-12-28-20)26-10-6-7-11-26;/h8-9,12-13,16,19H,4-7,10-11,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyLUXLUUHINQIOLA-UHFFFAOYSA-N
MW531.51 g/mol
LogP4.76
Rot. Bonds9

About 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111510106) has the molecular formula C21H34IN5OS and a molecular weight of 531.51 g/mol. Its IUPAC name is 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111510106
Molecular FormulaC21H34IN5OS
Molecular Weight531.51 g/mol
Exact Mass531.15
IUPAC Name2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N/C)NCC(c2cccs2)N2CCCC2)on1.I
InChIInChI=1S/C21H33N5OS.HI/c1-4-16(5-2)18-13-17(27-25-18)14-23-21(22-3)24-15-19(20-9-8-12-28-20)26-10-6-7-11-26;/h8-9,12-13,16,19H,4-7,10-11,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyLUXLUUHINQIOLA-UHFFFAOYSA-N
XLogP4.76
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 54.76
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111509996
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011467
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676015
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675452
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012254
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012451
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675927
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111771615
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111779957
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109401032
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111676187

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111510106) is 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCC(CC)c1cc(CN/C(=N/C)NCC(c2cccs2)N2CCCC2)on1.I.
What is the InChIKey of 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is LUXLUUHINQIOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5OS.HI/c1-4-16(5-2)18-13-17(27-25-18)14-23-21(22-3)24-15-19(20-9-8-12-28-20)26-10-6-7-11-26;/h8-9,12-13,16,19H,4-7,10-11,14-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 531.51 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111510106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).