N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

C20H22ClN5O2S — CID 53053930

About N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 53053930) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• PubChem CID: 53053930
• Molecular Formula: C20H22ClN5O2S
• Molecular Weight: 431.95 g/mol
• Exact Mass: 431.12
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• SMILES: CC1CCCN(c2nn3c(C(=O)NCCc4ccc(Cl)cc4)cc(=O)nc3s2)C1
• InChI: InChI=1S/C20H22ClN5O2S/c1-13-3-2-10-25(12-13)20-24-26-16(11-17(27)23-19(26)29-20)18(28)22-9-8-14-4-6-15(21)7-5-14/h4-7,11,13H,2-3,8-10,12H2,1H3,(H,22,28)
• InChIKey: IYDKJKSXTRQMMU-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.95
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 53053930) is N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is CC1CCCN(c2nn3c(C(=O)NCCc4ccc(Cl)cc4)cc(=O)nc3s2)C1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The InChIKey is IYDKJKSXTRQMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-13-3-2-10-25(12-13)20-24-26-16(11-17(27)23-19(26)29-20)18(28)22-9-8-14-4-6-15(21)7-5-14/h4-7,11,13H,2-3,8-10,12H2,1H3,(H,22,28).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 431.95 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 53053930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).