1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone

C21H20F3N3O3S — CID 25067235

IUPAC1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1sc(N2CCOC[C@@H]2Cc2c[nH]c3ccc(C(=O)C(F)(F)F)cc23)nc1C
InChIInChI=1S/C21H20F3N3O3S/c1-11-18(12(2)28)31-20(26-11)27-5-6-30-10-15(27)7-14-9-25-17-4-3-13(8-16(14)17)19(29)21(22,23)24/h3-4,8-9,15,25H,5-7,10H2,1-2H3/t15-/m0/s1
InChIKeyXDXHALYERKPKKH-HNNXBMFYSA-N
MW451.47 g/mol
LogP4.33
Rot. Bonds5

About 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone

1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 25067235) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone
PubChem CID25067235
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1sc(N2CCOC[C@@H]2Cc2c[nH]c3ccc(C(=O)C(F)(F)F)cc23)nc1C
InChIInChI=1S/C21H20F3N3O3S/c1-11-18(12(2)28)31-20(26-11)27-5-6-30-10-15(27)7-14-9-25-17-4-3-13(8-16(14)17)19(29)21(22,23)24/h3-4,8-9,15,25H,5-7,10H2,1-2H3/t15-/m0/s1
InChIKeyXDXHALYERKPKKH-HNNXBMFYSA-N
XLogP4.33
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone (CID 25067235) is 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone is CC(=O)c1sc(N2CCOC[C@@H]2Cc2c[nH]c3ccc(C(=O)C(F)(F)F)cc23)nc1C.
What is the InChIKey of 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is XDXHALYERKPKKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-11-18(12(2)28)31-20(26-11)27-5-6-30-10-15(27)7-14-9-25-17-4-3-13(8-16(14)17)19(29)21(22,23)24/h3-4,8-9,15,25H,5-7,10H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone?
1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 451.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 25067235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).