4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine

C29H31F3N4S — CID 58760450

IUPAC4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine
SMILESCN1CCC(CN(Cc2csc(Nc3cccc4ccccc34)n2)Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C29H31F3N4S/c1-35-15-13-21(14-16-35)17-36(18-23-8-3-5-11-26(23)29(30,31)32)19-24-20-37-28(33-24)34-27-12-6-9-22-7-2-4-10-25(22)27/h2-12,20-21H,13-19H2,1H3,(H,33,34)
InChIKeyWEAFWHMXPDFYDP-UHFFFAOYSA-N
MW524.66 g/mol
LogP7.40
Rot. Bonds8

About 4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine

4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine (PubChem CID 58760450) has the molecular formula C29H31F3N4S and a molecular weight of 524.66 g/mol. Its IUPAC name is 4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine
PubChem CID58760450
Molecular FormulaC29H31F3N4S
Molecular Weight524.66 g/mol
Exact Mass524.22
IUPAC Name4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine
SMILESCN1CCC(CN(Cc2csc(Nc3cccc4ccccc34)n2)Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C29H31F3N4S/c1-35-15-13-21(14-16-35)17-36(18-23-8-3-5-11-26(23)29(30,31)32)19-24-20-37-28(33-24)34-27-12-6-9-22-7-2-4-10-25(22)27/h2-12,20-21H,13-19H2,1H3,(H,33,34)
InChIKeyWEAFWHMXPDFYDP-UHFFFAOYSA-N
XLogP7.40
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine?
The IUPAC name of 4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine (CID 58760450) is 4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine is CN1CCC(CN(Cc2csc(Nc3cccc4ccccc34)n2)Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine?
The InChIKey is WEAFWHMXPDFYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4S/c1-35-15-13-21(14-16-35)17-36(18-23-8-3-5-11-26(23)29(30,31)32)19-24-20-37-28(33-24)34-27-12-6-9-22-7-2-4-10-25(22)27/h2-12,20-21H,13-19H2,1H3,(H,33,34).
What are the key properties of 4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine?
4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine has a molecular weight of 524.66 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylpiperidin-4-yl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 58760450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).