N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide

C20H31N7O2S — CID 126458633

About N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide

N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide (PubChem CID 126458633) has the molecular formula C20H31N7O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 126458633
• Molecular Formula: C20H31N7O2S
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.23
• IUPAC Name: N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
• SMILES: CCN1CCN(CCCNC(=O)C2CCCN2c2nn3c(=O)cc(C)nc3s2)CC1
• InChI: InChI=1S/C20H31N7O2S/c1-3-24-10-12-25(13-11-24)8-5-7-21-18(29)16-6-4-9-26(16)20-23-27-17(28)14-15(2)22-19(27)30-20/h14,16H,3-13H2,1-2H3,(H,21,29)
• InChIKey: VYBYDKRLFKUCMH-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 86.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide (CID 126458633) is N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide is CCN1CCN(CCCNC(=O)C2CCCN2c2nn3c(=O)cc(C)nc3s2)CC1.

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

The InChIKey is VYBYDKRLFKUCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2S/c1-3-24-10-12-25(13-11-24)8-5-7-21-18(29)16-6-4-9-26(16)20-23-27-17(28)14-15(2)22-19(27)30-20/h14,16H,3-13H2,1-2H3,(H,21,29).

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

N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126458633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).