6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile

C32H28F3N9OS — CID 134196565

About 6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile

6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile (PubChem CID 134196565) has the molecular formula C32H28F3N9OS and a molecular weight of 643.70 g/mol. Its IUPAC name is 6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 134196565
• Molecular Formula: C32H28F3N9OS
• Molecular Weight: 643.70 g/mol
• Exact Mass: 643.21
• IUPAC Name: 6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile
• SMILES: CC1(C)COCCC1Nc1c(C#N)cnc2c(C#N)cc(NC(c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncsc34)cc12
• InChI: InChI=1S/C32H28F3N9OS/c1-30(2)16-45-9-6-25(30)41-27-19(13-37)14-38-26-18(12-36)10-20(11-22(26)27)40-28(21-4-3-5-23-29(21)46-17-39-23)24-15-44(43-42-24)31(7-8-31)32(33,34)35/h3-5,10-11,14-15,17,25,28,40H,6-9,16H2,1-2H3,(H,38,41)
• InChIKey: VFMKFINTOKABNH-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 137.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.70
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile?

The IUPAC name of 6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile (CID 134196565) is 6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile?

The canonical SMILES for 6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile is CC1(C)COCCC1Nc1c(C#N)cnc2c(C#N)cc(NC(c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncsc34)cc12.

What is the InChIKey of 6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile?

The InChIKey is VFMKFINTOKABNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N9OS/c1-30(2)16-45-9-6-25(30)41-27-19(13-37)14-38-26-18(12-36)10-20(11-22(26)27)40-28(21-4-3-5-23-29(21)46-17-39-23)24-15-44(43-42-24)31(7-8-31)32(33,34)35/h3-5,10-11,14-15,17,25,28,40H,6-9,16H2,1-2H3,(H,38,41).

What are the key properties of 6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile?

6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile has a molecular weight of 643.70 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1,3-benzothiazol-7-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134196565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).