N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

C22H27N5O4S — CID 46338029

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 46338029) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 46338029
• Molecular Formula: C22H27N5O4S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.18
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2cnc3sc(N4CCCC(C)C4)nn3c2=O)cc1OC
• InChI: InChI=1S/C22H27N5O4S/c1-14-5-4-10-26(13-14)22-25-27-20(29)16(12-24-21(27)32-22)19(28)23-9-8-15-6-7-17(30-2)18(11-15)31-3/h6-7,11-12,14H,4-5,8-10,13H2,1-3H3,(H,23,28)
• InChIKey: NZQUCGAJNBWIKH-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (CID 46338029) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc(CCNC(=O)c2cnc3sc(N4CCCC(C)C4)nn3c2=O)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is NZQUCGAJNBWIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-14-5-4-10-26(13-14)22-25-27-20(29)16(12-24-21(27)32-22)19(28)23-9-8-15-6-7-17(30-2)18(11-15)31-3/h6-7,11-12,14H,4-5,8-10,13H2,1-3H3,(H,23,28).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 46338029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).