4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide

C29H29N5O5S — CID 122655285

About 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide

4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 122655285) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 122655285
• Molecular Formula: C29H29N5O5S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.19
• IUPAC Name: 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: COc1cc2nc(NC(=O)C(Oc3ccc(C(=O)NCCN(C)C)cc3)c3ccc(C#N)cc3)sc2cc1OC
• InChI: InChI=1S/C29H29N5O5S/c1-34(2)14-13-31-27(35)20-9-11-21(12-10-20)39-26(19-7-5-18(17-30)6-8-19)28(36)33-29-32-22-15-23(37-3)24(38-4)16-25(22)40-29/h5-12,15-16,26H,13-14H2,1-4H3,(H,31,35)(H,32,33,36)
• InChIKey: MDEJHUCAHQHTFS-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 125.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide (CID 122655285) is 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide.

What is the SMILES notation for 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide is COc1cc2nc(NC(=O)C(Oc3ccc(C(=O)NCCN(C)C)cc3)c3ccc(C#N)cc3)sc2cc1OC.

What is the InChIKey of 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is MDEJHUCAHQHTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-34(2)14-13-31-27(35)20-9-11-21(12-10-20)39-26(19-7-5-18(17-30)6-8-19)28(36)33-29-32-22-15-23(37-3)24(38-4)16-25(22)40-29/h5-12,15-16,26H,13-14H2,1-4H3,(H,31,35)(H,32,33,36).

What are the key properties of 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide?

4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 559.65 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 122655285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).