6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid

C30H32F3N7O4S — CID 67187327

IUPAC6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
SMILESCC1(C)Cc2nc(N3CCOCC3Cc3cccc(Nc4ccc(Cn5cncn5)cc4)c3)sc2C(=O)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N7O2S.C2HF3O2/c1-28(2)14-24-25(26(36)33-28)38-27(32-24)35-10-11-37-16-23(35)13-20-4-3-5-22(12-20)31-21-8-6-19(7-9-21)15-34-18-29-17-30-34;3-2(4,5)1(6)7/h3-9,12,17-18,23,31H,10-11,13-16H2,1-2H3,(H,33,36);(H,6,7)
InChIKeyIFJVDBVKKMIXIU-UHFFFAOYSA-N
MW643.69 g/mol
LogP4.67
Rot. Bonds7

About 6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid

6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 67187327) has the molecular formula C30H32F3N7O4S and a molecular weight of 643.69 g/mol. Its IUPAC name is 6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
PubChem CID67187327
Molecular FormulaC30H32F3N7O4S
Molecular Weight643.69 g/mol
Exact Mass643.22
IUPAC Name6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
SMILESCC1(C)Cc2nc(N3CCOCC3Cc3cccc(Nc4ccc(Cn5cncn5)cc4)c3)sc2C(=O)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N7O2S.C2HF3O2/c1-28(2)14-24-25(26(36)33-28)38-27(32-24)35-10-11-37-16-23(35)13-20-4-3-5-22(12-20)31-21-8-6-19(7-9-21)15-34-18-29-17-30-34;3-2(4,5)1(6)7/h3-9,12,17-18,23,31H,10-11,13-16H2,1-2H3,(H,33,36);(H,6,7)
InChIKeyIFJVDBVKKMIXIU-UHFFFAOYSA-N
XLogP4.67
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.69
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid (CID 67187327) is 6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid is CC1(C)Cc2nc(N3CCOCC3Cc3cccc(Nc4ccc(Cn5cncn5)cc4)c3)sc2C(=O)N1.O=C(O)C(F)(F)F.
What is the InChIKey of 6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is IFJVDBVKKMIXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2S.C2HF3O2/c1-28(2)14-24-25(26(36)33-28)38-27(32-24)35-10-11-37-16-23(35)13-20-4-3-5-22(12-20)31-21-8-6-19(7-9-21)15-34-18-29-17-30-34;3-2(4,5)1(6)7/h3-9,12,17-18,23,31H,10-11,13-16H2,1-2H3,(H,33,36);(H,6,7).
What are the key properties of 6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 643.69 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67187327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).