5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide

C22H23F3N6O3S — CID 25070321

IUPAC5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1ncsc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C22H23F3N6O3S/c1-26-20(32)19-21(35-12-28-19)30-16-10-18(27-11-14(16)22(23,24)25)29-15-4-3-13(9-17(15)33-2)31-5-7-34-8-6-31/h3-4,9-12H,5-8H2,1-2H3,(H,26,32)(H2,27,29,30)
InChIKeyBKNDHOZONDAKMR-UHFFFAOYSA-N
MW508.53 g/mol
LogP4.25
Rot. Bonds7

About 5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide

5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 25070321) has the molecular formula C22H23F3N6O3S and a molecular weight of 508.53 g/mol. Its IUPAC name is 5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID25070321
Molecular FormulaC22H23F3N6O3S
Molecular Weight508.53 g/mol
Exact Mass508.15
IUPAC Name5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1ncsc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C22H23F3N6O3S/c1-26-20(32)19-21(35-12-28-19)30-16-10-18(27-11-14(16)22(23,24)25)29-15-4-3-13(9-17(15)33-2)31-5-7-34-8-6-31/h3-4,9-12H,5-8H2,1-2H3,(H,26,32)(H2,27,29,30)
InChIKeyBKNDHOZONDAKMR-UHFFFAOYSA-N
XLogP4.25
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide (CID 25070321) is 5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide is CNC(=O)c1ncsc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is BKNDHOZONDAKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3S/c1-26-20(32)19-21(35-12-28-19)30-16-10-18(27-11-14(16)22(23,24)25)29-15-4-3-13(9-17(15)33-2)31-5-7-34-8-6-31/h3-4,9-12H,5-8H2,1-2H3,(H,26,32)(H2,27,29,30).
What are the key properties of 5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide?
5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25070321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).