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

C20H29N5O2S — CID 95064298

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

N-cyclooctyl-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 95064298) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-cyclooctyl-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclooctyl-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• PubChem CID: 95064298
• Molecular Formula: C20H29N5O2S
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.20
• IUPAC Name: N-cyclooctyl-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• SMILES: C[C@@H]1CCCN(c2nn3c(C(=O)NC4CCCCCCC4)cc(=O)nc3s2)C1
• InChI: InChI=1S/C20H29N5O2S/c1-14-8-7-11-24(13-14)20-23-25-16(12-17(26)22-19(25)28-20)18(27)21-15-9-5-3-2-4-6-10-15/h12,14-15H,2-11,13H2,1H3,(H,21,27)/t14-/m1/s1
• InChIKey: MYLXTVLCTTYONL-CQSZACIVSA-N
• XLogP: 3.23
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclooctyl-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 95064298) is N-cyclooctyl-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-cyclooctyl-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is C[C@@H]1CCCN(c2nn3c(C(=O)NC4CCCCCCC4)cc(=O)nc3s2)C1.

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

The InChIKey is MYLXTVLCTTYONL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-14-8-7-11-24(13-14)20-23-25-16(12-17(26)22-19(25)28-20)18(27)21-15-9-5-3-2-4-6-10-15/h12,14-15H,2-11,13H2,1H3,(H,21,27)/t14-/m1/s1.

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

N-cyclooctyl-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 95064298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).