1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C18H30IN5O2S — CID 111642623

IUPAC1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cn2ccsc2n1)NCCCOCC1CCOCC1.I
InChIInChI=1S/C18H29N5O2S.HI/c1-2-19-17(21-12-16-13-23-7-11-26-18(23)22-16)20-6-3-8-25-14-15-4-9-24-10-5-15;/h7,11,13,15H,2-6,8-10,12,14H2,1H3,(H2,19,20,21);1H
InChIKeyMSWDTTYMQBRXTF-UHFFFAOYSA-N
MW507.44 g/mol
LogP2.90
Rot. Bonds9

About 1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111642623) has the molecular formula C18H30IN5O2S and a molecular weight of 507.44 g/mol. Its IUPAC name is 1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111642623
Molecular FormulaC18H30IN5O2S
Molecular Weight507.44 g/mol
Exact Mass507.12
IUPAC Name1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cn2ccsc2n1)NCCCOCC1CCOCC1.I
InChIInChI=1S/C18H29N5O2S.HI/c1-2-19-17(21-12-16-13-23-7-11-26-18(23)22-16)20-6-3-8-25-14-15-4-9-24-10-5-15;/h7,11,13,15H,2-6,8-10,12,14H2,1H3,(H2,19,20,21);1H
InChIKeyMSWDTTYMQBRXTF-UHFFFAOYSA-N
XLogP2.90
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643149
1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651099
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642158
N-ethyl-4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111644717
3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386305
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642619
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111657390
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643897
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644333
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647738
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111278711

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111642623) is 1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cn2ccsc2n1)NCCCOCC1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is MSWDTTYMQBRXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S.HI/c1-2-19-17(21-12-16-13-23-7-11-26-18(23)22-16)20-6-3-8-25-14-15-4-9-24-10-5-15;/h7,11,13,15H,2-6,8-10,12,14H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 507.44 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111642623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).