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

C31H31N5O6S — CID 122666701

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

4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 122666701) has the molecular formula C31H31N5O6S and a molecular weight of 601.69 g/mol. Its IUPAC name is 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 122666701
• Molecular Formula: C31H31N5O6S
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.20
• IUPAC Name: 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1cc2nc(NC(=O)C(Oc3ccc(C(=O)NCCN4CCOCC4)cc3)c3ccc(C#N)cc3)sc2cc1OC
• InChI: InChI=1S/C31H31N5O6S/c1-39-25-17-24-27(18-26(25)40-2)43-31(34-24)35-30(38)28(21-5-3-20(19-32)4-6-21)42-23-9-7-22(8-10-23)29(37)33-11-12-36-13-15-41-16-14-36/h3-10,17-18,28H,11-16H2,1-2H3,(H,33,37)(H,34,35,38)
• InChIKey: UWYPVWWFFOLTEX-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 135.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-morpholin-4-ylethyl)benzamide?

The IUPAC name of 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide (CID 122666701) is 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide is COc1cc2nc(NC(=O)C(Oc3ccc(C(=O)NCCN4CCOCC4)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-morpholin-4-ylethyl)benzamide?

The InChIKey is UWYPVWWFFOLTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O6S/c1-39-25-17-24-27(18-26(25)40-2)43-31(34-24)35-30(38)28(21-5-3-20(19-32)4-6-21)42-23-9-7-22(8-10-23)29(37)33-11-12-36-13-15-41-16-14-36/h3-10,17-18,28H,11-16H2,1-2H3,(H,33,37)(H,34,35,38).

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

4-[1-(4-cyanophenyl)-2-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 601.69 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 122666701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).