N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide

C23H31N5O3S — CID 43962095

About N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide

N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 43962095) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 43962095
• Molecular Formula: C23H31N5O3S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.21
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCOc1cccc2sc(N(CCN(CC)CC)C(=O)Cn3cnc(C)c(C)c3=O)nc12
• InChI: InChI=1S/C23H31N5O3S/c1-6-26(7-2)12-13-28(20(29)14-27-15-24-17(5)16(4)22(27)30)23-25-21-18(31-8-3)10-9-11-19(21)32-23/h9-11,15H,6-8,12-14H2,1-5H3
• InChIKey: ZSVZRQNCRQSPFR-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 43962095) is N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1cccc2sc(N(CCN(CC)CC)C(=O)Cn3cnc(C)c(C)c3=O)nc12.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is ZSVZRQNCRQSPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-6-26(7-2)12-13-28(20(29)14-27-15-24-17(5)16(4)22(27)30)23-25-21-18(31-8-3)10-9-11-19(21)32-23/h9-11,15H,6-8,12-14H2,1-5H3.

What are the key properties of N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide?

N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 457.60 g/mol, XLogP of 3.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 43962095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).