N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide

C20H23N5O4S — CID 126854772

About N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide

N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide (PubChem CID 126854772) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide
• PubChem CID: 126854772
• Molecular Formula: C20H23N5O4S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.15
• IUPAC Name: N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide
• SMILES: O=C(Cn1cnc(C2CC2)cc1=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O
• InChI: InChI=1S/C20H23N5O4S/c26-19(12-23-13-22-16(11-20(23)27)14-5-6-14)21-9-10-24-17-3-1-2-4-18(17)25(15-7-8-15)30(24,28)29/h1-4,11,13-15H,5-10,12H2,(H,21,26)
• InChIKey: SHKIPDUYVXTHDP-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide?

The IUPAC name of N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide (CID 126854772) is N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide.

What is the SMILES notation for N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide?

The canonical SMILES for N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide is O=C(Cn1cnc(C2CC2)cc1=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O.

What is the InChIKey of N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide?

The InChIKey is SHKIPDUYVXTHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c26-19(12-23-13-22-16(11-20(23)27)14-5-6-14)21-9-10-24-17-3-1-2-4-18(17)25(15-7-8-15)30(24,28)29/h1-4,11,13-15H,5-10,12H2,(H,21,26).

What are the key properties of N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide?

N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide has a molecular weight of 429.50 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]-2-(4-cyclopropyl-6-oxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 126854772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).