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

C17H20F3N5OS — CID 111615643

IUPACN-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C17H20F3N5OS/c1-3-22-15(26)12-6-4-5-11(7-12)8-23-16(21-2)24-9-14-25-13(10-27-14)17(18,19)20/h4-7,10H,3,8-9H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyHBZQVLBAHRZKAK-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.78
Rot. Bonds6

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

N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111615643) has the molecular formula C17H20F3N5OS and a molecular weight of 399.44 g/mol. Its IUPAC name is N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111615643
Molecular FormulaC17H20F3N5OS
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC NameN-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C17H20F3N5OS/c1-3-22-15(26)12-6-4-5-11(7-12)8-23-16(21-2)24-9-14-25-13(10-27-14)17(18,19)20/h4-7,10H,3,8-9H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyHBZQVLBAHRZKAK-UHFFFAOYSA-N
XLogP2.78
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.78
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-ethyl-2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111616234
N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111688025
N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111615199
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617232
2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111615941
2-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111987033
2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616033
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615512
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
2-methyl-1-[[3-(propan-2-yloxymethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617179
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111616692
N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111892602

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide (CID 111615643) is N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide is CCNC(=O)c1cccc(CN/C(=N/C)NCc2nc(C(F)(F)F)cs2)c1.
What is the InChIKey of N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is HBZQVLBAHRZKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5OS/c1-3-22-15(26)12-6-4-5-11(7-12)8-23-16(21-2)24-9-14-25-13(10-27-14)17(18,19)20/h4-7,10H,3,8-9H2,1-2H3,(H,22,26)(H2,21,23,24).
What are the key properties of N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 399.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111615643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).