5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

C25H25F3N2O2S2 — CID 68775707

IUPAC5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1c(N2CCOCC2)sc2c1CC(C)(C)CC2=O
InChIInChI=1S/C25H25F3N2O2S2/c1-14-20(33-22(29-14)15-4-6-16(7-5-15)25(26,27)28)19-17-12-24(2,3)13-18(31)21(17)34-23(19)30-8-10-32-11-9-30/h4-7H,8-13H2,1-3H3
InChIKeyANTRXOXDOUAXAD-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.86
Rot. Bonds3

About 5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68775707) has the molecular formula C25H25F3N2O2S2 and a molecular weight of 506.62 g/mol. Its IUPAC name is 5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
PubChem CID68775707
Molecular FormulaC25H25F3N2O2S2
Molecular Weight506.62 g/mol
Exact Mass506.13
IUPAC Name5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1c(N2CCOCC2)sc2c1CC(C)(C)CC2=O
InChIInChI=1S/C25H25F3N2O2S2/c1-14-20(33-22(29-14)15-4-6-16(7-5-15)25(26,27)28)19-17-12-24(2,3)13-18(31)21(17)34-23(19)30-8-10-32-11-9-30/h4-7H,8-13H2,1-3H3
InChIKeyANTRXOXDOUAXAD-UHFFFAOYSA-N
XLogP6.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of 5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 68775707) is 5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.
What is the SMILES notation for 5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for 5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1c(N2CCOCC2)sc2c1CC(C)(C)CC2=O.
What is the InChIKey of 5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is ANTRXOXDOUAXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O2S2/c1-14-20(33-22(29-14)15-4-6-16(7-5-15)25(26,27)28)19-17-12-24(2,3)13-18(31)21(17)34-23(19)30-8-10-32-11-9-30/h4-7H,8-13H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 506.62 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68775707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).