1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C21H32IN5S — CID 111020000

IUPAC1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2nc(-c3ccccc3)cs2)NCC)CC1.I
InChIInChI=1S/C21H31N5S.HI/c1-3-12-26-13-10-18(11-14-26)24-21(22-4-2)23-15-20-25-19(16-27-20)17-8-6-5-7-9-17;/h5-9,16,18H,3-4,10-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyGQUAMWORSNPZJT-UHFFFAOYSA-N
MW513.49 g/mol
LogP4.36
Rot. Bonds7

About 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111020000) has the molecular formula C21H32IN5S and a molecular weight of 513.49 g/mol. Its IUPAC name is 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111020000
Molecular FormulaC21H32IN5S
Molecular Weight513.49 g/mol
Exact Mass513.14
IUPAC Name1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2nc(-c3ccccc3)cs2)NCC)CC1.I
InChIInChI=1S/C21H31N5S.HI/c1-3-12-26-13-10-18(11-14-26)24-21(22-4-2)23-15-20-25-19(16-27-20)17-8-6-5-7-9-17;/h5-9,16,18H,3-4,10-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyGQUAMWORSNPZJT-UHFFFAOYSA-N
XLogP4.36
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 54.36
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-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018582
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111791685
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780280
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018635
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834452
1-ethyl-2-(3-phenoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018552
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111261165
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834526
1-ethyl-3-(1-propylpiperidin-4-yl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968268
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110986255
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017367
1-ethyl-3-(1-propylpiperidin-4-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111019636

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111020000) is 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/Cc2nc(-c3ccccc3)cs2)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is GQUAMWORSNPZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S.HI/c1-3-12-26-13-10-18(11-14-26)24-21(22-4-2)23-15-20-25-19(16-27-20)17-8-6-5-7-9-17;/h5-9,16,18H,3-4,10-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 513.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111020000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).