4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide

C20H27F3IN5OS — CID 111711810

IUPAC4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)NCCC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C20H26F3N5OS.HI/c1-13(15-5-4-6-16(11-15)20(21,22)23)7-8-26-19(24-3)27-10-9-25-18(29)17-14(2)28-12-30-17;/h4-6,11-13H,7-10H2,1-3H3,(H,25,29)(H2,24,26,27);1H
InChIKeyFTDYHBDSAQNUOT-UHFFFAOYSA-N
MW569.44 g/mol
LogP4.18
Rot. Bonds8

About 4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide

4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide (PubChem CID 111711810) has the molecular formula C20H27F3IN5OS and a molecular weight of 569.44 g/mol. Its IUPAC name is 4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide.

Molecular Properties

Compound Name4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
PubChem CID111711810
Molecular FormulaC20H27F3IN5OS
Molecular Weight569.44 g/mol
Exact Mass569.09
IUPAC Name4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)NCCC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C20H26F3N5OS.HI/c1-13(15-5-4-6-16(11-15)20(21,22)23)7-8-26-19(24-3)27-10-9-25-18(29)17-14(2)28-12-30-17;/h4-6,11-13H,7-10H2,1-3H3,(H,25,29)(H2,24,26,27);1H
InChIKeyFTDYHBDSAQNUOT-UHFFFAOYSA-N
XLogP4.18
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.44
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-methyl-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111342347
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111356877
N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111248150
4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
CID 110949703
3-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111711534
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603
methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111711818
4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111622572
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110954335
N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111694512
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711706
N-[2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111330767

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide?
The IUPAC name of 4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide (CID 111711810) is 4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide.
What is the SMILES notation for 4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide?
The canonical SMILES for 4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1scnc1C)NCCC(C)c1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide?
The InChIKey is FTDYHBDSAQNUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5OS.HI/c1-13(15-5-4-6-16(11-15)20(21,22)23)7-8-26-19(24-3)27-10-9-25-18(29)17-14(2)28-12-30-17;/h4-6,11-13H,7-10H2,1-3H3,(H,25,29)(H2,24,26,27);1H.
What are the key properties of 4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide?
4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide has a molecular weight of 569.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide is sourced from PubChem (CID 111711810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).