2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

C26H28ClF3N4O2S — CID 1032193

IUPAC2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)c1csc(CN(Cc2ccc(Cl)cc2)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H28ClF3N4O2S/c27-22-6-4-19(5-7-22)15-34(16-20-2-1-3-21(14-20)26(28,29)30)17-24-32-23(18-37-24)25(35)31-8-9-33-10-12-36-13-11-33/h1-7,14,18H,8-13,15-17H2,(H,31,35)
InChIKeyKBVRUGOSOLJBDN-UHFFFAOYSA-N
MW553.05 g/mol
LogP5.08
Rot. Bonds10

About 2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 1032193) has the molecular formula C26H28ClF3N4O2S and a molecular weight of 553.05 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID1032193
Molecular FormulaC26H28ClF3N4O2S
Molecular Weight553.05 g/mol
Exact Mass552.16
IUPAC Name2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)c1csc(CN(Cc2ccc(Cl)cc2)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H28ClF3N4O2S/c27-22-6-4-19(5-7-22)15-34(16-20-2-1-3-21(14-20)26(28,29)30)17-24-32-23(18-37-24)25(35)31-8-9-33-10-12-36-13-11-33/h1-7,14,18H,8-13,15-17H2,(H,31,35)
InChIKeyKBVRUGOSOLJBDN-UHFFFAOYSA-N
XLogP5.08
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 1032271
2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 1032270
1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine
CID 118067608
2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42829420
N-(2-methoxyethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779208
N-[2-(dimethylamino)ethyl]-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3324168
2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 3565984
N-benzyl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3440704
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833079
2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4091336
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethoxy-1,3-thiazole-4-carboxamide
CID 4142143
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779209

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 1032193) is 2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is O=C(NCCN1CCOCC1)c1csc(CN(Cc2ccc(Cl)cc2)Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KBVRUGOSOLJBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O2S/c27-22-6-4-19(5-7-22)15-34(16-20-2-1-3-21(14-20)26(28,29)30)17-24-32-23(18-37-24)25(35)31-8-9-33-10-12-36-13-11-33/h1-7,14,18H,8-13,15-17H2,(H,31,35).
What are the key properties of 2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 553.05 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1032193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).