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

C23H25F3N6O2S — CID 58155105

IUPAC5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1ncsc1Nc1cc(Nc2ccc(N3CCCCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C23H25F3N6O2S/c1-27-21(33)20-22(35-13-29-20)31-17-11-19(28-12-15(17)23(24,25)26)30-16-7-6-14(10-18(16)34-2)32-8-4-3-5-9-32/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,27,33)(H2,28,30,31)
InChIKeyMJIXUEDXDLDYGH-UHFFFAOYSA-N
MW506.55 g/mol
LogP5.40
Rot. Bonds7

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

5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 58155105) has the molecular formula C23H25F3N6O2S and a molecular weight of 506.55 g/mol. Its IUPAC name is 5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID58155105
Molecular FormulaC23H25F3N6O2S
Molecular Weight506.55 g/mol
Exact Mass506.17
IUPAC Name5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1ncsc1Nc1cc(Nc2ccc(N3CCCCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C23H25F3N6O2S/c1-27-21(33)20-22(35-13-29-20)31-17-11-19(28-12-15(17)23(24,25)26)30-16-7-6-14(10-18(16)34-2)32-8-4-3-5-9-32/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,27,33)(H2,28,30,31)
InChIKeyMJIXUEDXDLDYGH-UHFFFAOYSA-N
XLogP5.40
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide (CID 58155105) is 5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide is CNC(=O)c1ncsc1Nc1cc(Nc2ccc(N3CCCCC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is MJIXUEDXDLDYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O2S/c1-27-21(33)20-22(35-13-29-20)31-17-11-19(28-12-15(17)23(24,25)26)30-16-7-6-14(10-18(16)34-2)32-8-4-3-5-9-32/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,27,33)(H2,28,30,31).
What are the key properties of 5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide?
5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 506.55 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58155105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).