1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C13H16F3N5OS — CID 119141289

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1nc(C(F)(F)F)cs1)NCc1c(C)noc1C
InChIInChI=1S/C13H16F3N5OS/c1-7-9(8(2)22-21-7)4-18-12(17-3)19-5-11-20-10(6-23-11)13(14,15)16/h6H,4-5H2,1-3H3,(H2,17,18,19)
InChIKeyMMVUCTQWJOSTNQ-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.63
Rot. Bonds4

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 119141289) has the molecular formula C13H16F3N5OS and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID119141289
Molecular FormulaC13H16F3N5OS
Molecular Weight347.37 g/mol
Exact Mass347.10
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1nc(C(F)(F)F)cs1)NCc1c(C)noc1C
InChIInChI=1S/C13H16F3N5OS/c1-7-9(8(2)22-21-7)4-18-12(17-3)19-5-11-20-10(6-23-11)13(14,15)16/h6H,4-5H2,1-3H3,(H2,17,18,19)
InChIKeyMMVUCTQWJOSTNQ-UHFFFAOYSA-N
XLogP2.63
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxamide
CID 47866276
(3,5-Dimethyl-1,2-oxazol-4-yl)-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 56819128
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea
CID 71991739
(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 164639406
4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one
CID 136136764
(2Z,4Z)-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]hexa-2,4-dienamide
CID 169645952
3,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,2-oxazole-4-carboxamide
CID 52745813
3,5-dimethyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide
CID 71985936
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 78863555
3,5-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide
CID 95906722
3,5-dimethyl-N-[(1R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-4-carboxamide
CID 95906723
1-[(3,5-Diethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109588154

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 119141289) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(/NCc1nc(C(F)(F)F)cs1)NCc1c(C)noc1C.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is MMVUCTQWJOSTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5OS/c1-7-9(8(2)22-21-7)4-18-12(17-3)19-5-11-20-10(6-23-11)13(14,15)16/h6H,4-5H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 347.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 119141289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).