1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine

C28H31F3N4O3S — CID 118067608

About 1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine

1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine (PubChem CID 118067608) has the molecular formula C28H31F3N4O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is 1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine.

Molecular Properties

• Compound Name: 1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine
• PubChem CID: 118067608
• Molecular Formula: C28H31F3N4O3S
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.21
• IUPAC Name: 1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine
• SMILES: C=C(NCCN1CCOCC1)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C28H31F3N4O3S/c1-20(32-7-8-34-9-11-36-12-10-34)24-18-39-27(33-24)17-35(15-21-3-2-4-23(13-21)28(29,30)31)16-22-5-6-25-26(14-22)38-19-37-25/h2-6,13-14,18,32H,1,7-12,15-17,19H2
• InChIKey: HEMUQJDNSCTEKO-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 59.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine?

The IUPAC name of 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) is 1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine.

What is the SMILES notation for 1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine?

The canonical SMILES for 1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine is C=C(NCCN1CCOCC1)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc3c(c2)OCO3)n1.

What is the InChIKey of 1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine?

The InChIKey is HEMUQJDNSCTEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3S/c1-20(32-7-8-34-9-11-36-12-10-34)24-18-39-27(33-24)17-35(15-21-3-2-4-23(13-21)28(29,30)31)16-22-5-6-25-26(14-22)38-19-37-25/h2-6,13-14,18,32H,1,7-12,15-17,19H2.

What are the key properties of 1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine?

1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine has a molecular weight of 560.64 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine is sourced from PubChem (CID 118067608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).