6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

C30H29N9OS — CID 134197128

About 6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (PubChem CID 134197128) has the molecular formula C30H29N9OS and a molecular weight of 563.69 g/mol. Its IUPAC name is 6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• PubChem CID: 134197128
• Molecular Formula: C30H29N9OS
• Molecular Weight: 563.69 g/mol
• Exact Mass: 563.22
• IUPAC Name: 6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](c3cn(C4(CO)CC4)nn3)c3cccc4ncsc34)cc12
• InChI: InChI=1S/C30H29N9OS/c1-29(2,3)15-34-26-19(12-32)13-33-25-18(11-31)9-20(10-22(25)26)36-27(21-5-4-6-23-28(21)41-17-35-23)24-14-39(38-37-24)30(16-40)7-8-30/h4-6,9-10,13-14,17,27,36,40H,7-8,15-16H2,1-3H3,(H,33,34)/t27-/m0/s1
• InChIKey: PDMOHFTXCRXKJK-MHZLTWQESA-N
• XLogP: 5.32
• TPSA: 148.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	563.69
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?

The IUPAC name of 6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (CID 134197128) is 6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?

The canonical SMILES for 6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](c3cn(C4(CO)CC4)nn3)c3cccc4ncsc34)cc12.

What is the InChIKey of 6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?

The InChIKey is PDMOHFTXCRXKJK-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29N9OS/c1-29(2,3)15-34-26-19(12-32)13-33-25-18(11-31)9-20(10-22(25)26)36-27(21-5-4-6-23-28(21)41-17-35-23)24-14-39(38-37-24)30(16-40)7-8-30/h4-6,9-10,13-14,17,27,36,40H,7-8,15-16H2,1-3H3,(H,33,34)/t27-/m0/s1.

What are the key properties of 6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?

6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile has a molecular weight of 563.69 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-1,3-benzothiazol-7-yl-[1-[1-(hydroxymethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134197128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).