2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide

C22H22F3N5OS — CID 134007980

IUPAC2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide
SMILESN/C(=N\OCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccnc(N2CCCCC2)c1
InChIInChI=1S/C22H22F3N5OS/c23-22(24,25)17-6-4-15(5-7-17)21-28-18(14-32-21)13-31-29-20(26)16-8-9-27-19(12-16)30-10-2-1-3-11-30/h4-9,12,14H,1-3,10-11,13H2,(H2,26,29)
InChIKeyNMKBAFQVHDLJBF-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.05
Rot. Bonds6

About 2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide

2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide (PubChem CID 134007980) has the molecular formula C22H22F3N5OS and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide.

Molecular Properties

Compound Name2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide
PubChem CID134007980
Molecular FormulaC22H22F3N5OS
Molecular Weight461.51 g/mol
Exact Mass461.15
IUPAC Name2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide
SMILESN/C(=N\OCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccnc(N2CCCCC2)c1
InChIInChI=1S/C22H22F3N5OS/c23-22(24,25)17-6-4-15(5-7-17)21-28-18(14-32-21)13-31-29-20(26)16-8-9-27-19(12-16)30-10-2-1-3-11-30/h4-9,12,14H,1-3,10-11,13H2,(H2,26,29)
InChIKeyNMKBAFQVHDLJBF-UHFFFAOYSA-N
XLogP5.05
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]cyclopentanecarboximidamide
CID 134028040
2-[[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-methylacetamide
CID 75614155
O-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]hydroxylamine
CID 67132095
2-[(E)-[amino-(2-piperidin-1-yl-4-pyridinyl)methylidene]amino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 47079156
N'-hydroxy-2-piperidin-1-ylpyridine-4-carboximidamide
CID 135906764
N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide
CID 97201635
N'-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-2-piperidin-1-ylpyridine-3-carboximidamide
CID 134007979
4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 24628231
[2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanol
CID 78880752
4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 32927153
4-bromo-2-(2-piperidin-1-yl-4-pyridinyl)-1,3-thiazole
CID 134273339
[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 32915358

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide?
The IUPAC name of 2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide (CID 134007980) is 2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide.
What is the SMILES notation for 2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide?
The canonical SMILES for 2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide is N/C(=N\OCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccnc(N2CCCCC2)c1.
What is the InChIKey of 2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide?
The InChIKey is NMKBAFQVHDLJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5OS/c23-22(24,25)17-6-4-15(5-7-17)21-28-18(14-32-21)13-31-29-20(26)16-8-9-27-19(12-16)30-10-2-1-3-11-30/h4-9,12,14H,1-3,10-11,13H2,(H2,26,29).
What are the key properties of 2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide?
2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide has a molecular weight of 461.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]pyridine-4-carboximidamide is sourced from PubChem (CID 134007980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).