[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

C28H28F3N5O4S2 — CID 67187418

IUPAC[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
SMILESCC1(C)CC2=C(SC(N3CCOCC3Cc3cccc(Nc4ccc5ncsc5c4)c3)N2OC(=O)C(F)(F)F)C(=O)N1
InChIInChI=1S/C28H28F3N5O4S2/c1-27(2)13-21-23(24(37)34-27)42-26(36(21)40-25(38)28(29,30)31)35-8-9-39-14-19(35)11-16-4-3-5-17(10-16)33-18-6-7-20-22(12-18)41-15-32-20/h3-7,10,12,15,19,26,33H,8-9,11,13-14H2,1-2H3,(H,34,37)
InChIKeyQYONPIDLEAMMDI-UHFFFAOYSA-N
MW619.69 g/mol
LogP5.15
Rot. Bonds6

About [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

[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 (PubChem CID 67187418) has the molecular formula C28H28F3N5O4S2 and a molecular weight of 619.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67187418
Molecular FormulaC28H28F3N5O4S2
Molecular Weight619.69 g/mol
Exact Mass619.15
IUPAC Name[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
SMILESCC1(C)CC2=C(SC(N3CCOCC3Cc3cccc(Nc4ccc5ncsc5c4)c3)N2OC(=O)C(F)(F)F)C(=O)N1
InChIInChI=1S/C28H28F3N5O4S2/c1-27(2)13-21-23(24(37)34-27)42-26(36(21)40-25(38)28(29,30)31)35-8-9-39-14-19(35)11-16-4-3-5-17(10-16)33-18-6-7-20-22(12-18)41-15-32-20/h3-7,10,12,15,19,26,33H,8-9,11,13-14H2,1-2H3,(H,34,37)
InChIKeyQYONPIDLEAMMDI-UHFFFAOYSA-N
XLogP5.15
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [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 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
[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
[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
4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid
CID 107805858
6-(1,3-benzothiazol-6-ylamino)-4-[benzyl(3-morpholin-4-ylpropyl)amino]-1H-1,3,5-triazin-2-one
CID 135485631
2-amino-5-(1,3-benzothiazol-6-ylamino)benzamide
CID 107800531
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)CC2=C(SC(N3CCOCC3Cc3cccc(Nc4ccc5ncsc5c4)c3)N2OC(=O)C(F)(F)F)C(=O)N1.
What is the InChIKey of [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?
The InChIKey is QYONPIDLEAMMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O4S2/c1-27(2)13-21-23(24(37)34-27)42-26(36(21)40-25(38)28(29,30)31)35-8-9-39-14-19(35)11-16-4-3-5-17(10-16)33-18-6-7-20-22(12-18)41-15-32-20/h3-7,10,12,15,19,26,33H,8-9,11,13-14H2,1-2H3,(H,34,37).
What are the key properties of [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?
[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 has a molecular weight of 619.69 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67187418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).