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

C24H31N5O4S — CID 3240814

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

N-[2-(3,4-diethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 3240814) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-diethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
• PubChem CID: 3240814
• Molecular Formula: C24H31N5O4S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.21
• IUPAC Name: N-[2-(3,4-diethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
• SMILES: CCOc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1OCC
• InChI: InChI=1S/C24H31N5O4S/c1-4-32-19-9-8-17(14-20(19)33-5-2)10-11-25-22(31)18-7-6-12-28(15-18)24-27-29-21(30)13-16(3)26-23(29)34-24/h8-9,13-14,18H,4-7,10-12,15H2,1-3H3,(H,25,31)
• InChIKey: FDOHUPCTFAKSOY-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 3240814) is N-[2-(3,4-diethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

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

The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is CCOc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1OCC.

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

The InChIKey is FDOHUPCTFAKSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-4-32-19-9-8-17(14-20(19)33-5-2)10-11-25-22(31)18-7-6-12-28(15-18)24-27-29-21(30)13-16(3)26-23(29)34-24/h8-9,13-14,18H,4-7,10-12,15H2,1-3H3,(H,25,31).

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

N-[2-(3,4-diethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-diethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 3240814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).