N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide)

C103H93FN8O5S4 — CID 157070449

About N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide)

N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide) (PubChem CID 157070449) has the molecular formula C103H93FN8O5S4 and a molecular weight of 1670.19 g/mol. Its IUPAC name is N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide).

Molecular Properties

• Compound Name: N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide)
• PubChem CID: 157070449
• Molecular Formula: C103H93FN8O5S4
• Molecular Weight: 1670.19 g/mol
• Exact Mass: 1668.61
• IUPAC Name: N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide)
• SMILES: Cc1ccc(Cc2cc(C)c(-c3csc(NC(=O)c4ccccc4)n3)c(C)c2)cc1.Cc1ccc(Cc2cc(C)c(-c3csc(NC(=O)c4ccccc4)n3)c(C)c2)cc1.Cc1ccc(Cc2cc(C)c(-c3csc(NC(=O)c4ccccc4)n3)c(C)c2)cc1.Cc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4cccc(F)c4)n3)c(C)c2)cc1
• InChI: InChI=1S/3C26H24N2OS.C25H21FN2O2S/c3*1-17-9-11-20(12-10-17)15-21-13-18(2)24(19(3)14-21)23-16-30-26(27-23)28-25(29)22-7-5-4-6-8-22;1-15-7-9-20(10-8-15)30-21-11-16(2)23(17(3)12-21)22-14-31-25(27-22)28-24(29)18-5-4-6-19(26)13-18/h3*4-14,16H,15H2,1-3H3,(H,27,28,29);4-14H,1-3H3,(H,27,28,29)
• InChIKey: ACJDNZOMRMSMAE-UHFFFAOYSA-N
• XLogP: 26.65
• TPSA: 177.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.19
LogP ≤ 5	26.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide)?

The IUPAC name of N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide) (CID 157070449) is N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide).

What is the SMILES notation for N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide)?

The canonical SMILES for N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide) is Cc1ccc(Cc2cc(C)c(-c3csc(NC(=O)c4ccccc4)n3)c(C)c2)cc1.Cc1ccc(Cc2cc(C)c(-c3csc(NC(=O)c4ccccc4)n3)c(C)c2)cc1.Cc1ccc(Cc2cc(C)c(-c3csc(NC(=O)c4ccccc4)n3)c(C)c2)cc1.Cc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4cccc(F)c4)n3)c(C)c2)cc1.

What is the InChIKey of N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide)?

The InChIKey is ACJDNZOMRMSMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H24N2OS.C25H21FN2O2S/c3*1-17-9-11-20(12-10-17)15-21-13-18(2)24(19(3)14-21)23-16-30-26(27-23)28-25(29)22-7-5-4-6-8-22;1-15-7-9-20(10-8-15)30-21-11-16(2)23(17(3)12-21)22-14-31-25(27-22)28-24(29)18-5-4-6-19(26)13-18/h3*4-14,16H,15H2,1-3H3,(H,27,28,29);4-14H,1-3H3,(H,27,28,29).

What are the key properties of N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide)?

N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide) has a molecular weight of 1670.19 g/mol, XLogP of 26.65, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]-3-fluorobenzamide;tris(N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide) is sourced from PubChem (CID 157070449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).