1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C16H24ClIN4OS — CID 111584888

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCc1ccc(Cl)s1.I
InChIInChI=1S/C16H23ClN4OS.HI/c1-4-18-16(19-8-7-13-5-6-15(17)23-13)20-10-12-9-14(11(2)3)21-22-12;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,18,19,20);1H
InChIKeyBXSRGIDSRMCTGD-UHFFFAOYSA-N
MW482.82 g/mol
LogP4.43
Rot. Bonds7

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111584888) has the molecular formula C16H24ClIN4OS and a molecular weight of 482.82 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111584888
Molecular FormulaC16H24ClIN4OS
Molecular Weight482.82 g/mol
Exact Mass482.04
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCc1ccc(Cl)s1.I
InChIInChI=1S/C16H23ClN4OS.HI/c1-4-18-16(19-8-7-13-5-6-15(17)23-13)20-10-12-9-14(11(2)3)21-22-12;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,18,19,20);1H
InChIKeyBXSRGIDSRMCTGD-UHFFFAOYSA-N
XLogP4.43
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.82
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586022
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586605
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 109403801
1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111981507
3,4-dichloro-N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111587469
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111791922
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584599
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584591
1-ethyl-3-(3-methoxypropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584560
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584452
1-[3-(diethylamino)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586499

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111584888) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C(C)C)no1)NCCc1ccc(Cl)s1.I.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is BXSRGIDSRMCTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4OS.HI/c1-4-18-16(19-8-7-13-5-6-15(17)23-13)20-10-12-9-14(11(2)3)21-22-12;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 482.82 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111584888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).