3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid

C22H31F3N4O3S — CID 166326796

IUPAC3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid
SMILESCc1nn(Cc2nc3c(s2)CC(C)(C)CC3)c(C)c1C1COCCN1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4OS.C2HF3O2/c1-13-19(16-12-25-9-8-23(16)5)14(2)24(22-13)11-18-21-15-6-7-20(3,4)10-17(15)26-18;3-2(4,5)1(6)7/h16H,6-12H2,1-5H3;(H,6,7)
InChIKeyUGLSONMBIXQEQG-UHFFFAOYSA-N
MW488.58 g/mol
LogP4.16
Rot. Bonds3

About 3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid

3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid (PubChem CID 166326796) has the molecular formula C22H31F3N4O3S and a molecular weight of 488.58 g/mol. Its IUPAC name is 3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid
PubChem CID166326796
Molecular FormulaC22H31F3N4O3S
Molecular Weight488.58 g/mol
Exact Mass488.21
IUPAC Name3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid
SMILESCc1nn(Cc2nc3c(s2)CC(C)(C)CC3)c(C)c1C1COCCN1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4OS.C2HF3O2/c1-13-19(16-12-25-9-8-23(16)5)14(2)24(22-13)11-18-21-15-6-7-20(3,4)10-17(15)26-18;3-2(4,5)1(6)7/h16H,6-12H2,1-5H3;(H,6,7)
InChIKeyUGLSONMBIXQEQG-UHFFFAOYSA-N
XLogP4.16
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid (CID 166326796) is 3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid is Cc1nn(Cc2nc3c(s2)CC(C)(C)CC3)c(C)c1C1COCCN1C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid?
The InChIKey is UGLSONMBIXQEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS.C2HF3O2/c1-13-19(16-12-25-9-8-23(16)5)14(2)24(22-13)11-18-21-15-6-7-20(3,4)10-17(15)26-18;3-2(4,5)1(6)7/h16H,6-12H2,1-5H3;(H,6,7).
What are the key properties of 3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid?
3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid has a molecular weight of 488.58 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylmorpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166326796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).