N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide

C22H27N5O4S — CID 3240941

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 3240941) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
• PubChem CID: 3240941
• Molecular Formula: C22H27N5O4S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.18
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
• SMILES: COc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1OC
• InChI: InChI=1S/C22H27N5O4S/c1-14-12-19(28)27-21(24-14)32-22(25-27)26-10-7-16(8-11-26)20(29)23-9-6-15-4-5-17(30-2)18(13-15)31-3/h4-5,12-13,16H,6-11H2,1-3H3,(H,23,29)
• InChIKey: WXNWDFRPQUQBHT-UHFFFAOYSA-N
• XLogP: 2.05
• 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	2.05
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]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 3240941) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?

The InChIKey is WXNWDFRPQUQBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-14-12-19(28)27-21(24-14)32-22(25-27)26-10-7-16(8-11-26)20(29)23-9-6-15-4-5-17(30-2)18(13-15)31-3/h4-5,12-13,16H,6-11H2,1-3H3,(H,23,29).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 2.05, 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]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 3240941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).