[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

C26H28F3N5O5S — CID 67185387

IUPAC[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
SMILESCC1(C)CC2=C(SC(N3CCOCC3Cc3cccc(Nc4ccc[nH]c4=O)c3)N2OC(=O)C(F)(F)F)C(=O)N1
InChIInChI=1S/C26H28F3N5O5S/c1-25(2)13-19-20(22(36)32-25)40-24(34(19)39-23(37)26(27,28)29)33-9-10-38-14-17(33)12-15-5-3-6-16(11-15)31-18-7-4-8-30-21(18)35/h3-8,11,17,24,31H,9-10,12-14H2,1-2H3,(H,30,35)(H,32,36)
InChIKeyWTCQRVUNIBBGOV-UHFFFAOYSA-N
MW579.60 g/mol
LogP3.22
Rot. Bonds6

About [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

[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 (PubChem CID 67185387) has the molecular formula C26H28F3N5O5S and a molecular weight of 579.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67185387
Molecular FormulaC26H28F3N5O5S
Molecular Weight579.60 g/mol
Exact Mass579.18
IUPAC Name[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
SMILESCC1(C)CC2=C(SC(N3CCOCC3Cc3cccc(Nc4ccc[nH]c4=O)c3)N2OC(=O)C(F)(F)F)C(=O)N1
InChIInChI=1S/C26H28F3N5O5S/c1-25(2)13-19-20(22(36)32-25)40-24(34(19)39-23(37)26(27,28)29)33-9-10-38-14-17(33)12-15-5-3-6-16(11-15)31-18-7-4-8-30-21(18)35/h3-8,11,17,24,31H,9-10,12-14H2,1-2H3,(H,30,35)(H,32,36)
InChIKeyWTCQRVUNIBBGOV-UHFFFAOYSA-N
XLogP3.22
TPSA116.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.60
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Related Compounds

[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-sulfanylidene-1H-pyrimidin-6-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 87302460
[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
[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
[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
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
1-[2-[3-[(3-anilinophenyl)methyl]morpholin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 90839203
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
N-(1-oxo-2H-isoquinolin-5-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 154794120
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
2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66932871
1-[3-(methylaminomethyl)morpholin-4-yl]-4-(1H-pyrrol-2-yl)butan-1-one
CID 115270975

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)CC2=C(SC(N3CCOCC3Cc3cccc(Nc4ccc[nH]c4=O)c3)N2OC(=O)C(F)(F)F)C(=O)N1.
What is the InChIKey of [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?
The InChIKey is WTCQRVUNIBBGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O5S/c1-25(2)13-19-20(22(36)32-25)40-24(34(19)39-23(37)26(27,28)29)33-9-10-38-14-17(33)12-15-5-3-6-16(11-15)31-18-7-4-8-30-21(18)35/h3-8,11,17,24,31H,9-10,12-14H2,1-2H3,(H,30,35)(H,32,36).
What are the key properties of [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?
[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 has a molecular weight of 579.60 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67185387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).