[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

C29H30F3N5O4S — CID 68601296

IUPAC[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
SMILESCC1(C)CC2=C(SC(N3CCOCC3Cc3cccc(Nc4ccc5[nH]ccc5c4)c3)N2OC(=O)C(F)(F)F)C(=O)N1
InChIInChI=1S/C29H30F3N5O4S/c1-28(2)15-23-24(25(38)35-28)42-27(37(23)41-26(39)29(30,31)32)36-10-11-40-16-21(36)13-17-4-3-5-19(12-17)34-20-6-7-22-18(14-20)8-9-33-22/h3-9,12,14,21,27,33-34H,10-11,13,15-16H2,1-2H3,(H,35,38)
InChIKeyOPYJVRDSTTWRNE-UHFFFAOYSA-N
MW601.65 g/mol
LogP5.02
Rot. Bonds6

About [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

[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 (PubChem CID 68601296) has the molecular formula C29H30F3N5O4S and a molecular weight of 601.65 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID68601296
Molecular FormulaC29H30F3N5O4S
Molecular Weight601.65 g/mol
Exact Mass601.20
IUPAC Name[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
SMILESCC1(C)CC2=C(SC(N3CCOCC3Cc3cccc(Nc4ccc5[nH]ccc5c4)c3)N2OC(=O)C(F)(F)F)C(=O)N1
InChIInChI=1S/C29H30F3N5O4S/c1-28(2)15-23-24(25(38)35-28)42-27(37(23)41-26(39)29(30,31)32)36-10-11-40-16-21(36)13-17-4-3-5-19(12-17)34-20-6-7-22-18(14-20)8-9-33-22/h3-9,12,14,21,27,33-34H,10-11,13,15-16H2,1-2H3,(H,35,38)
InChIKeyOPYJVRDSTTWRNE-UHFFFAOYSA-N
XLogP5.02
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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
[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
[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
[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
1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one
CID 127245823
1-[(6R)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone
CID 124974553
1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone
CID 124974552
2-cyclopropyl-1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245916
1H-indol-5-yl-(3-methylmorpholin-4-yl)methanone
CID 63717142

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)CC2=C(SC(N3CCOCC3Cc3cccc(Nc4ccc5[nH]ccc5c4)c3)N2OC(=O)C(F)(F)F)C(=O)N1.
What is the InChIKey of [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?
The InChIKey is OPYJVRDSTTWRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4S/c1-28(2)15-23-24(25(38)35-28)42-27(37(23)41-26(39)29(30,31)32)36-10-11-40-16-21(36)13-17-4-3-5-19(12-17)34-20-6-7-22-18(14-20)8-9-33-22/h3-9,12,14,21,27,33-34H,10-11,13,15-16H2,1-2H3,(H,35,38).
What are the key properties of [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?
[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 has a molecular weight of 601.65 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 68601296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).