2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C16H27F3IN5OS — CID 111689635

IUPAC2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCOCC1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C16H26F3N5OS.HI/c1-20-15(21-5-2-3-7-24-8-10-25-11-9-24)22-6-4-14-23-13(12-26-14)16(17,18)19;/h12H,2-11H2,1H3,(H2,20,21,22);1H
InChIKeyCIVPGDFTNZKEJA-UHFFFAOYSA-N
MW521.39 g/mol
LogP2.60
Rot. Bonds8

About 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689635) has the molecular formula C16H27F3IN5OS and a molecular weight of 521.39 g/mol. Its IUPAC name is 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111689635
Molecular FormulaC16H27F3IN5OS
Molecular Weight521.39 g/mol
Exact Mass521.09
IUPAC Name2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCOCC1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C16H26F3N5OS.HI/c1-20-15(21-5-2-3-7-24-8-10-25-11-9-24)22-6-4-14-23-13(12-26-14)16(17,18)19;/h12H,2-11H2,1H3,(H2,20,21,22);1H
InChIKeyCIVPGDFTNZKEJA-UHFFFAOYSA-N
XLogP2.60
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689753
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688255
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616259
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689310
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689331
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689580
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547824
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689892
2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687959
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688373
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689305
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111839599

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689635) is 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCCCN1CCOCC1)NCCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is CIVPGDFTNZKEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5OS.HI/c1-20-15(21-5-2-3-7-24-8-10-25-11-9-24)22-6-4-14-23-13(12-26-14)16(17,18)19;/h12H,2-11H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 521.39 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).