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

C18H22F3N5OS — CID 111299993

IUPACN-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3N5OS/c1-12-15(28-11-25-12)16(27)23-8-9-24-17(22-2)26(3)10-13-4-6-14(7-5-13)18(19,20)21/h4-7,11H,8-10H2,1-3H3,(H,22,24)(H,23,27)
InChIKeySXSKRULHRUJTPJ-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.91
Rot. Bonds6

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

N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 111299993) has the molecular formula C18H22F3N5OS and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID111299993
Molecular FormulaC18H22F3N5OS
Molecular Weight413.47 g/mol
Exact Mass413.15
IUPAC NameN-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3N5OS/c1-12-15(28-11-25-12)16(27)23-8-9-24-17(22-2)26(3)10-13-4-6-14(7-5-13)18(19,20)21/h4-7,11H,8-10H2,1-3H3,(H,22,24)(H,23,27)
InChIKeySXSKRULHRUJTPJ-UHFFFAOYSA-N
XLogP2.91
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111299283
N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111300159
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 109421671
ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111299575
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299910
2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111299861
1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300126
N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111300019
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561
N-[2-[[N-[2-(4-ethylphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 109464724
N-tert-butyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111299997
N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111300243

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 111299993) is N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is C/N=C(\NCCNC(=O)c1scnc1C)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is SXSKRULHRUJTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5OS/c1-12-15(28-11-25-12)16(27)23-8-9-24-17(22-2)26(3)10-13-4-6-14(7-5-13)18(19,20)21/h4-7,11H,8-10H2,1-3H3,(H,22,24)(H,23,27).
What are the key properties of N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111299993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).