methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate

C23H24F3N5O3S2 — CID 58155066

IUPACmethyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(SC)nc1Nc1cc(Nc2cc(N3CCOCC3)ccc2C)ncc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O3S2/c1-13-4-5-14(31-6-8-34-9-7-31)10-16(13)28-18-11-17(15(12-27-18)23(24,25)26)29-20-19(21(32)33-2)36-22(30-20)35-3/h4-5,10-12H,6-9H2,1-3H3,(H2,27,28,29)
InChIKeyVFZQZMIEWYKNNA-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.70
Rot. Bonds7

About methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate

methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate (PubChem CID 58155066) has the molecular formula C23H24F3N5O3S2 and a molecular weight of 539.61 g/mol. Its IUPAC name is methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
PubChem CID58155066
Molecular FormulaC23H24F3N5O3S2
Molecular Weight539.61 g/mol
Exact Mass539.13
IUPAC Namemethyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(SC)nc1Nc1cc(Nc2cc(N3CCOCC3)ccc2C)ncc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O3S2/c1-13-4-5-14(31-6-8-34-9-7-31)10-16(13)28-18-11-17(15(12-27-18)23(24,25)26)29-20-19(21(32)33-2)36-22(30-20)35-3/h4-5,10-12H,6-9H2,1-3H3,(H2,27,28,29)
InChIKeyVFZQZMIEWYKNNA-UHFFFAOYSA-N
XLogP5.70
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
CID 25069996
N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide
CID 66957852
2-chloro-N-pyridin-2-yl-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-5-morpholin-4-ylaniline;bis(2-N-(2-methyl-5-morpholin-4-ylphenyl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine)
CID 159187874
2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 117076405
5-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]phenyl]ethanone
CID 157103226
2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 117076406
2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 131865374
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5-difluoro-N-methylbenzamide;4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-methoxy-4-morpholin-4-ylaniline
CID 158638364
7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 117074192
N-methyl-5-morpholin-4-yl-2-[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 58155051
2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 117076920
methyl 3-(5-tert-butyl-2-methylanilino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine-2-carboxylate
CID 59443361

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate (CID 58155066) is methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(SC)nc1Nc1cc(Nc2cc(N3CCOCC3)ccc2C)ncc1C(F)(F)F.
What is the InChIKey of methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The InChIKey is VFZQZMIEWYKNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S2/c1-13-4-5-14(31-6-8-34-9-7-31)10-16(13)28-18-11-17(15(12-27-18)23(24,25)26)29-20-19(21(32)33-2)36-22(30-20)35-3/h4-5,10-12H,6-9H2,1-3H3,(H2,27,28,29).
What are the key properties of methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58155066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).