2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C16H26F3N5S — CID 111689336

IUPAC2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)NCCN1CCCC(C)C1
InChIInChI=1S/C16H26F3N5S/c1-12-4-3-8-24(10-12)9-7-22-15(20-2)21-6-5-14-23-13(11-25-14)16(17,18)19/h11-12H,3-10H2,1-2H3,(H2,20,21,22)
InChIKeyHESMTXUOBIULAF-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.60
Rot. Bonds6

About 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111689336) has the molecular formula C16H26F3N5S and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111689336
Molecular FormulaC16H26F3N5S
Molecular Weight377.48 g/mol
Exact Mass377.19
IUPAC Name2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)NCCN1CCCC(C)C1
InChIInChI=1S/C16H26F3N5S/c1-12-4-3-8-24(10-12)9-7-22-15(20-2)21-6-5-14-23-13(11-25-14)16(17,18)19/h11-12H,3-10H2,1-2H3,(H2,20,21,22)
InChIKeyHESMTXUOBIULAF-UHFFFAOYSA-N
XLogP2.60
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
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

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688255
1-(2-cyclohexylethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689010
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688373
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689640
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616956
2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689540
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689639
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689635
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111839599
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616379
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616259
2-methyl-1-prop-2-ynyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688280

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111689336) is 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is C/N=C(\NCCc1nc(C(F)(F)F)cs1)NCCN1CCCC(C)C1.
What is the InChIKey of 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is HESMTXUOBIULAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5S/c1-12-4-3-8-24(10-12)9-7-22-15(20-2)21-6-5-14-23-13(11-25-14)16(17,18)19/h11-12H,3-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 377.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111689336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).