1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C22H26IN5O2S — CID 111861994

IUPAC1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/Cc2cn3ccsc3n2)NCCc2ccco2)cc1.I
InChIInChI=1S/C22H25N5O2S.HI/c1-16(2)29-20-7-5-17(6-8-20)25-21(23-10-9-19-4-3-12-28-19)24-14-18-15-27-11-13-30-22(27)26-18;/h3-8,11-13,15-16H,9-10,14H2,1-2H3,(H2,23,24,25);1H
InChIKeyPHWIWNZLZLTSPY-UHFFFAOYSA-N
MW551.45 g/mol
LogP5.19
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111861994) has the molecular formula C22H26IN5O2S and a molecular weight of 551.45 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111861994
Molecular FormulaC22H26IN5O2S
Molecular Weight551.45 g/mol
Exact Mass551.09
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/Cc2cn3ccsc3n2)NCCc2ccco2)cc1.I
InChIInChI=1S/C22H25N5O2S.HI/c1-16(2)29-20-7-5-17(6-8-20)25-21(23-10-9-19-4-3-12-28-19)24-14-18-15-27-11-13-30-22(27)26-18;/h3-8,11-13,15-16H,9-10,14H2,1-2H3,(H2,23,24,25);1H
InChIKeyPHWIWNZLZLTSPY-UHFFFAOYSA-N
XLogP5.19
TPSA76.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871840
1-[2-(furan-2-yl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862031
1-[2-(furan-2-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111354404
2-[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N-propylacetamide
CID 111862149
3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111862235
1-[2-(furan-2-yl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862241
1-[2-(furan-2-yl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862219
1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862109
1-[2-(furan-2-yl)ethyl]-2-(4-morpholin-4-ylbutyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862304
1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862389
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide
CID 111681047
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861613

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111861994) is 1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(=N/Cc2cn3ccsc3n2)NCCc2ccco2)cc1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is PHWIWNZLZLTSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S.HI/c1-16(2)29-20-7-5-17(6-8-20)25-21(23-10-9-19-4-3-12-28-19)24-14-18-15-27-11-13-30-22(27)26-18;/h3-8,11-13,15-16H,9-10,14H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 551.45 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111861994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).