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

C17H19F4N5OS — CID 111615703

IUPAC2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C17H19F4N5OS/c1-23-16(25-8-14-26-13(9-28-14)17(19,20)21)24-7-11(15(22)27)6-10-2-4-12(18)5-3-10/h2-5,9,11H,6-8H2,1H3,(H2,22,27)(H2,23,24,25)
InChIKeyBTXBIKCYLISNBI-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.31
Rot. Bonds7

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

2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide (PubChem CID 111615703) has the molecular formula C17H19F4N5OS and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide
PubChem CID111615703
Molecular FormulaC17H19F4N5OS
Molecular Weight417.43 g/mol
Exact Mass417.12
IUPAC Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C17H19F4N5OS/c1-23-16(25-8-14-26-13(9-28-14)17(19,20)21)24-7-11(15(22)27)6-10-2-4-12(18)5-3-10/h2-5,9,11H,6-8H2,1H3,(H2,22,27)(H2,23,24,25)
InChIKeyBTXBIKCYLISNBI-UHFFFAOYSA-N
XLogP2.31
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.31
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,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111616692
2-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 109430839
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617408
2-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111868264
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617893
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617469
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617870
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617776
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615203
2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111677762
2-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111937836
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109408117

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide (CID 111615703) is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide?
The InChIKey is BTXBIKCYLISNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N5OS/c1-23-16(25-8-14-26-13(9-28-14)17(19,20)21)24-7-11(15(22)27)6-10-2-4-12(18)5-3-10/h2-5,9,11H,6-8H2,1H3,(H2,22,27)(H2,23,24,25).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide?
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide has a molecular weight of 417.43 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111615703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).