2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide

C21H31IN4OS — CID 109430944

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1(Sc2ccccc2)CCCC1.I
InChIInChI=1S/C21H30N4OS.HI/c1-4-22-20(23-14-19-25-16(2)17(3)26-19)24-15-21(12-8-9-13-21)27-18-10-6-5-7-11-18;/h5-7,10-11H,4,8-9,12-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyCSTVNLGIKJRBOU-UHFFFAOYSA-N
MW514.48 g/mol
LogP5.07
Rot. Bonds7

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 109430944) has the molecular formula C21H31IN4OS and a molecular weight of 514.48 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID109430944
Molecular FormulaC21H31IN4OS
Molecular Weight514.48 g/mol
Exact Mass514.13
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1(Sc2ccccc2)CCCC1.I
InChIInChI=1S/C21H30N4OS.HI/c1-4-22-20(23-14-19-25-16(2)17(3)26-19)24-15-21(12-8-9-13-21)27-18-10-6-5-7-11-18;/h5-7,10-11H,4,8-9,12-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyCSTVNLGIKJRBOU-UHFFFAOYSA-N
XLogP5.07
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 55.07
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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-ethylcyclopentyl)methyl]guanidine;hydroiodide
CID 109430348
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 109432511
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111690088
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine
CID 109430337
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 109428612
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109431434
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-propoxycyclohexyl)methyl]guanidine
CID 109428613
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431944
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557822
1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111010574
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
CID 109430921

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide (CID 109430944) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCC1(Sc2ccccc2)CCCC1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is CSTVNLGIKJRBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS.HI/c1-4-22-20(23-14-19-25-16(2)17(3)26-19)24-15-21(12-8-9-13-21)27-18-10-6-5-7-11-18;/h5-7,10-11H,4,8-9,12-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109430944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).