3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline

C28H26F3N5S — CID 137400315

About 3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline

3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline (PubChem CID 137400315) has the molecular formula C28H26F3N5S and a molecular weight of 521.61 g/mol. Its IUPAC name is 3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline.

Molecular Properties

• Compound Name: 3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline
• PubChem CID: 137400315
• Molecular Formula: C28H26F3N5S
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.19
• IUPAC Name: 3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline
• SMILES: C=C(Nc1cccc(-c2csc(C)n2)c1)N1CCCN(C)c2ccc(-c3cccc(C(F)(F)F)c3)nc21
• InChI: InChI=1S/C28H26F3N5S/c1-18(32-23-10-5-8-21(16-23)25-17-37-19(2)33-25)36-14-6-13-35(3)26-12-11-24(34-27(26)36)20-7-4-9-22(15-20)28(29,30)31/h4-5,7-12,15-17,32H,1,6,13-14H2,2-3H3
• InChIKey: AYYVTNGLHSKTNP-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline?

The IUPAC name of 3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline (CID 137400315) is 3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline.

What is the SMILES notation for 3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline?

The canonical SMILES for 3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline is C=C(Nc1cccc(-c2csc(C)n2)c1)N1CCCN(C)c2ccc(-c3cccc(C(F)(F)F)c3)nc21.

What is the InChIKey of 3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline?

The InChIKey is AYYVTNGLHSKTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5S/c1-18(32-23-10-5-8-21(16-23)25-17-37-19(2)33-25)36-14-6-13-35(3)26-12-11-24(34-27(26)36)20-7-4-9-22(15-20)28(29,30)31/h4-5,7-12,15-17,32H,1,6,13-14H2,2-3H3.

What are the key properties of 3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline?

3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline has a molecular weight of 521.61 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline is sourced from PubChem (CID 137400315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).