N'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide

C19H27F3N4O2S2 — CID 174114332

IUPACN'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide
SMILESCC/C(C)=C\C(=C(/N/C(C)=N/C1CCN(S(C)(=O)=O)CC1)c1cncs1)C(F)(F)F
InChIInChI=1S/C19H27F3N4O2S2/c1-5-13(2)10-16(19(20,21)22)18(17-11-23-12-29-17)25-14(3)24-15-6-8-26(9-7-15)30(4,27)28/h10-12,15H,5-9H2,1-4H3,(H,24,25)/b13-10-,18-16+
InChIKeyWVXBMHWAXQKJFP-GCRZPWQESA-N
MW464.58 g/mol
LogP4.20
Rot. Bonds6

About N'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide

N'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide (PubChem CID 174114332) has the molecular formula C19H27F3N4O2S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is N'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide
PubChem CID174114332
Molecular FormulaC19H27F3N4O2S2
Molecular Weight464.58 g/mol
Exact Mass464.15
IUPAC NameN'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide
SMILESCC/C(C)=C\C(=C(/N/C(C)=N/C1CCN(S(C)(=O)=O)CC1)c1cncs1)C(F)(F)F
InChIInChI=1S/C19H27F3N4O2S2/c1-5-13(2)10-16(19(20,21)22)18(17-11-23-12-29-17)25-14(3)24-15-6-8-26(9-7-15)30(4,27)28/h10-12,15H,5-9H2,1-4H3,(H,24,25)/b13-10-,18-16+
InChIKeyWVXBMHWAXQKJFP-GCRZPWQESA-N
XLogP4.20
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide?
The IUPAC name of N'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide (CID 174114332) is N'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide?
The canonical SMILES for N'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide is CC/C(C)=C\C(=C(/N/C(C)=N/C1CCN(S(C)(=O)=O)CC1)c1cncs1)C(F)(F)F.
What is the InChIKey of N'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide?
The InChIKey is WVXBMHWAXQKJFP-GCRZPWQESA-N. The full InChI is InChI=1S/C19H27F3N4O2S2/c1-5-13(2)10-16(19(20,21)22)18(17-11-23-12-29-17)25-14(3)24-15-6-8-26(9-7-15)30(4,27)28/h10-12,15H,5-9H2,1-4H3,(H,24,25)/b13-10-,18-16+.
What are the key properties of N'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide?
N'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide has a molecular weight of 464.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-methylsulfonylpiperidin-4-yl)-N-[(1E,3Z)-4-methyl-1-(1,3-thiazol-5-yl)-2-(trifluoromethyl)hexa-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 174114332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).