5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide

C23H29FN4O3S — CID 89407868

About 5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide

5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 89407868) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is 5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 89407868
• Molecular Formula: C23H29FN4O3S
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.19
• IUPAC Name: 5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
• SMILES: C=C(C)/C(=C\C=C(/N)Nc1sc(-c2ccc(C(C)(C)O)cc2F)nc1C(N)=O)C(C)(C)O
• InChI: InChI=1S/C23H29FN4O3S/c1-12(2)15(23(5,6)31)9-10-17(25)27-21-18(19(26)29)28-20(32-21)14-8-7-13(11-16(14)24)22(3,4)30/h7-11,27,30-31H,1,25H2,2-6H3,(H2,26,29)/b15-9+,17-10+
• InChIKey: ZMVNQZULJLROGE-SVGWRPMHSA-N
• XLogP: 3.76
• TPSA: 134.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 89407868) is 5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide is C=C(C)/C(=C\C=C(/N)Nc1sc(-c2ccc(C(C)(C)O)cc2F)nc1C(N)=O)C(C)(C)O.

What is the InChIKey of 5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is ZMVNQZULJLROGE-SVGWRPMHSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c1-12(2)15(23(5,6)31)9-10-17(25)27-21-18(19(26)29)28-20(32-21)14-8-7-13(11-16(14)24)22(3,4)30/h7-11,27,30-31H,1,25H2,2-6H3,(H2,26,29)/b15-9+,17-10+.

What are the key properties of 5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide?

5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.76, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1E,3E)-1-amino-4-(2-hydroxypropan-2-yl)-5-methylhexa-1,3,5-trienyl]amino]-2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89407868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).