[7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate

C29H28F3N5O6S — CID 67185712

IUPAC[7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate
SMILESCC1(C)Cc2nc(N3CCOCC3Cc3cccc(Nc4ccc5c(c4)OC(OC(=O)C(F)(F)F)C(=O)N5)c3)sc2C(=O)N1
InChIInChI=1S/C29H28F3N5O6S/c1-28(2)13-20-22(23(38)36-28)44-27(35-20)37-8-9-41-14-18(37)11-15-4-3-5-16(10-15)33-17-6-7-19-21(12-17)42-25(24(39)34-19)43-26(40)29(30,31)32/h3-7,10,12,18,25,33H,8-9,11,13-14H2,1-2H3,(H,34,39)(H,36,38)
InChIKeyPFFAAYQXIVUEGY-UHFFFAOYSA-N
MW631.63 g/mol
LogP4.16
Rot. Bonds6

About [7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate

[7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 67185712) has the molecular formula C29H28F3N5O6S and a molecular weight of 631.63 g/mol. Its IUPAC name is [7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID67185712
Molecular FormulaC29H28F3N5O6S
Molecular Weight631.63 g/mol
Exact Mass631.17
IUPAC Name[7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate
SMILESCC1(C)Cc2nc(N3CCOCC3Cc3cccc(Nc4ccc5c(c4)OC(OC(=O)C(F)(F)F)C(=O)N5)c3)sc2C(=O)N1
InChIInChI=1S/C29H28F3N5O6S/c1-28(2)13-20-22(23(38)36-28)44-27(35-20)37-8-9-41-14-18(37)11-15-4-3-5-16(10-15)33-17-6-7-19-21(12-17)42-25(24(39)34-19)43-26(40)29(30,31)32/h3-7,10,12,18,25,33H,8-9,11,13-14H2,1-2H3,(H,34,39)(H,36,38)
InChIKeyPFFAAYQXIVUEGY-UHFFFAOYSA-N
XLogP4.16
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.63
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

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
[2-[3-[[3-(1,3-benzothiazol-6-ylamino)phenyl]methyl]morpholin-4-yl]-6,6-dimethyl-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate
CID 67187418
[2-[3-[[3-(1H-indol-5-ylamino)phenyl]methyl]morpholin-4-yl]-6,6-dimethyl-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate
CID 68601296
[6,6-dimethyl-4-oxo-2-[3-[[3-[(2-oxo-1H-pyridin-3-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate
CID 67185387
N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide
CID 11999510
2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66932871
1-[2-[3-[(3-anilinophenyl)methyl]morpholin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 90839203
5-chloro-3-[[(3S)-4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]-N-methyl-1H-indole-7-carboxamide
CID 67187078
[6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate
CID 67185096
3-[[(3S)-4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]-N-(1H-pyrazol-5-yl)-1H-indole-6-carboxamide
CID 67186578
2-[6-(4-fluoroanilino)-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67184965
6,6-dimethyl-2-[(3S)-3-(3-trimethylsilylprop-2-ynyl)morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 66851774

Frequently Asked Questions

What is the IUPAC name of [7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate (CID 67185712) is [7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate is CC1(C)Cc2nc(N3CCOCC3Cc3cccc(Nc4ccc5c(c4)OC(OC(=O)C(F)(F)F)C(=O)N5)c3)sc2C(=O)N1.
What is the InChIKey of [7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is PFFAAYQXIVUEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O6S/c1-28(2)13-20-22(23(38)36-28)44-27(35-20)37-8-9-41-14-18(37)11-15-4-3-5-16(10-15)33-17-6-7-19-21(12-17)42-25(24(39)34-19)43-26(40)29(30,31)32/h3-7,10,12,18,25,33H,8-9,11,13-14H2,1-2H3,(H,34,39)(H,36,38).
What are the key properties of [7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate?
[7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 631.63 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67185712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).