N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide

C18H22F3N5OS — CID 111687998

IUPACN-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)NCc1ccccc1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H22F3N5OS/c1-22-17(24-10-8-16-26-14(12-28-16)18(19,20)21)23-9-7-15(27)25-11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,25,27)(H2,22,23,24)
InChIKeyLJKXGQLQNSYHMR-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.58
Rot. Bonds8

About N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide

N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide (PubChem CID 111687998) has the molecular formula C18H22F3N5OS and a molecular weight of 413.47 g/mol. Its IUPAC name is N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide
PubChem CID111687998
Molecular FormulaC18H22F3N5OS
Molecular Weight413.47 g/mol
Exact Mass413.15
IUPAC NameN-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)NCc1ccccc1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H22F3N5OS/c1-22-17(24-10-8-16-26-14(12-28-16)18(19,20)21)23-9-7-15(27)25-11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,25,27)(H2,22,23,24)
InChIKeyLJKXGQLQNSYHMR-UHFFFAOYSA-N
XLogP2.58
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111688479
2-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide
CID 111689362
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688223
N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111689361
1-(3-anilinopropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688672
ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111687685
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111689859
2-methyl-N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111688602
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689288
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688953
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688990

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide (CID 111687998) is N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)NCc1ccccc1)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide?
The InChIKey is LJKXGQLQNSYHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5OS/c1-22-17(24-10-8-16-26-14(12-28-16)18(19,20)21)23-9-7-15(27)25-11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,25,27)(H2,22,23,24).
What are the key properties of N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide?
N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide has a molecular weight of 413.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111687998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).