methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate

C28H28N6O4S — CID 59255941

About methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate

methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate (PubChem CID 59255941) has the molecular formula C28H28N6O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate
• PubChem CID: 59255941
• Molecular Formula: C28H28N6O4S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.19
• IUPAC Name: methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate
• SMILES: COC(=O)CCCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1)CC2
• InChI: InChI=1S/C28H28N6O4S/c1-33(2)27(37)17-9-11-19(12-10-17)34-25-20(24(32-34)18-6-5-15-29-16-18)13-14-21-26(25)39-28(30-21)31-22(35)7-4-8-23(36)38-3/h5-6,9-12,15-16H,4,7-8,13-14H2,1-3H3,(H,30,31,35)
• InChIKey: YNXKTKPUDNTMPM-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate?

The IUPAC name of methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate (CID 59255941) is methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate?

The canonical SMILES for methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate is COC(=O)CCCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1)CC2.

What is the InChIKey of methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate?

The InChIKey is YNXKTKPUDNTMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4S/c1-33(2)27(37)17-9-11-19(12-10-17)34-25-20(24(32-34)18-6-5-15-29-16-18)13-14-21-26(25)39-28(30-21)31-22(35)7-4-8-23(36)38-3/h5-6,9-12,15-16H,4,7-8,13-14H2,1-3H3,(H,30,31,35).

What are the key properties of methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate?

methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate has a molecular weight of 544.64 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[1-[4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 59255941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).