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

C19H20BrN5O2S — CID 92724371

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

N-[(3-bromophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 92724371) has the molecular formula C19H20BrN5O2S and a molecular weight of 462.37 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 92724371
• Molecular Formula: C19H20BrN5O2S
• Molecular Weight: 462.37 g/mol
• Exact Mass: 461.05
• IUPAC Name: N-[(3-bromophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: C[C@@H]1CCCN(c2nn3c(=O)c(C(=O)NCc4cccc(Br)c4)cnc3s2)C1
• InChI: InChI=1S/C19H20BrN5O2S/c1-12-4-3-7-24(11-12)19-23-25-17(27)15(10-22-18(25)28-19)16(26)21-9-13-5-2-6-14(20)8-13/h2,5-6,8,10,12H,3-4,7,9,11H2,1H3,(H,21,26)/t12-/m1/s1
• InChIKey: NYJFQPLAGJABIQ-GFCCVEGCSA-N
• XLogP: 3.08
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.37
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3-bromophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (CID 92724371) is N-[(3-bromophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-[(3-bromophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is C[C@@H]1CCCN(c2nn3c(=O)c(C(=O)NCc4cccc(Br)c4)cnc3s2)C1.

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

The InChIKey is NYJFQPLAGJABIQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20BrN5O2S/c1-12-4-3-7-24(11-12)19-23-25-17(27)15(10-22-18(25)28-19)16(26)21-9-13-5-2-6-14(20)8-13/h2,5-6,8,10,12H,3-4,7,9,11H2,1H3,(H,21,26)/t12-/m1/s1.

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

N-[(3-bromophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 462.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 92724371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).