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

C14H22F3N5O2S2 — CID 111616992

IUPAC2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H22F3N5O2S2/c1-18-13(20-8-12-21-11(9-25-12)14(15,16)17)19-7-10-3-5-22(6-4-10)26(2,23)24/h9-10H,3-8H2,1-2H3,(H2,18,19,20)
InChIKeyUFKKXAQSBYPVJP-UHFFFAOYSA-N
MW413.49 g/mol
LogP1.50
Rot. Bonds5

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

2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616992) has the molecular formula C14H22F3N5O2S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616992
Molecular FormulaC14H22F3N5O2S2
Molecular Weight413.49 g/mol
Exact Mass413.12
IUPAC Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H22F3N5O2S2/c1-18-13(20-8-12-21-11(9-25-12)14(15,16)17)19-7-10-3-5-22(6-4-10)26(2,23)24/h9-10H,3-8H2,1-2H3,(H2,18,19,20)
InChIKeyUFKKXAQSBYPVJP-UHFFFAOYSA-N
XLogP1.50
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 51.50
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

tert-butyl 4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111617919
tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111617314
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616292
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 119154920
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616956
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616259
2-methyl-1-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616530
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897348
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615613
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616962

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616992) is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is UFKKXAQSBYPVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O2S2/c1-18-13(20-8-12-21-11(9-25-12)14(15,16)17)19-7-10-3-5-22(6-4-10)26(2,23)24/h9-10H,3-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 413.49 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).