2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C19H18F3N5O3S — CID 129091009

IUPAC2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESC=C/C=C(\N=C\C)C(=O)N[C@H](C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1
InChIInChI=1S/C19H18F3N5O3S/c1-4-6-12(23-5-2)16(29)26-10(3)18-25-9-14(31-18)17(30)27-15-7-11(19(20,21)22)13(28)8-24-15/h4-10,28H,1H2,2-3H3,(H,26,29)(H,24,27,30)/b12-6-,23-5+/t10-/m1/s1
InChIKeySHFKHONWZJPIMS-DAKKHBLQSA-N
MW453.45 g/mol
LogP3.85
Rot. Bonds7

About 2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091009) has the molecular formula C19H18F3N5O3S and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID129091009
Molecular FormulaC19H18F3N5O3S
Molecular Weight453.45 g/mol
Exact Mass453.11
IUPAC Name2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESC=C/C=C(\N=C\C)C(=O)N[C@H](C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1
InChIInChI=1S/C19H18F3N5O3S/c1-4-6-12(23-5-2)16(29)26-10(3)18-25-9-14(31-18)17(30)27-15-7-11(19(20,21)22)13(28)8-24-15/h4-10,28H,1H2,2-3H3,(H,26,29)(H,24,27,30)/b12-6-,23-5+/t10-/m1/s1
InChIKeySHFKHONWZJPIMS-DAKKHBLQSA-N
XLogP3.85
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 129091009) is 2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is C=C/C=C(\N=C\C)C(=O)N[C@H](C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1.
What is the InChIKey of 2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is SHFKHONWZJPIMS-DAKKHBLQSA-N. The full InChI is InChI=1S/C19H18F3N5O3S/c1-4-6-12(23-5-2)16(29)26-10(3)18-25-9-14(31-18)17(30)27-15-7-11(19(20,21)22)13(28)8-24-15/h4-10,28H,1H2,2-3H3,(H,26,29)(H,24,27,30)/b12-6-,23-5+/t10-/m1/s1.
What are the key properties of 2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(2Z)-2-(ethylideneamino)penta-2,4-dienoyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).