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

C18H26N6O3S — CID 95064349

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

2-[(3S)-3-methylpiperidin-1-yl]-N-(2-morpholin-4-ylethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 95064349) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[(3S)-3-methylpiperidin-1-yl]-N-(2-morpholin-4-ylethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-methylpiperidin-1-yl]-N-(2-morpholin-4-ylethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• PubChem CID: 95064349
• Molecular Formula: C18H26N6O3S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.18
• IUPAC Name: 2-[(3S)-3-methylpiperidin-1-yl]-N-(2-morpholin-4-ylethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• SMILES: C[C@H]1CCCN(c2nn3c(C(=O)NCCN4CCOCC4)cc(=O)nc3s2)C1
• InChI: InChI=1S/C18H26N6O3S/c1-13-3-2-5-23(12-13)18-21-24-14(11-15(25)20-17(24)28-18)16(26)19-4-6-22-7-9-27-10-8-22/h11,13H,2-10,12H2,1H3,(H,19,26)/t13-/m0/s1
• InChIKey: NHTDRDOCMCQTFD-ZDUSSCGKSA-N
• XLogP: 0.45
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-methylpiperidin-1-yl]-N-(2-morpholin-4-ylethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 95064349) is 2-[(3S)-3-methylpiperidin-1-yl]-N-(2-morpholin-4-ylethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[(3S)-3-methylpiperidin-1-yl]-N-(2-morpholin-4-ylethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is C[C@H]1CCCN(c2nn3c(C(=O)NCCN4CCOCC4)cc(=O)nc3s2)C1.

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

The InChIKey is NHTDRDOCMCQTFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-13-3-2-5-23(12-13)18-21-24-14(11-15(25)20-17(24)28-18)16(26)19-4-6-22-7-9-27-10-8-22/h11,13H,2-10,12H2,1H3,(H,19,26)/t13-/m0/s1.

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

2-[(3S)-3-methylpiperidin-1-yl]-N-(2-morpholin-4-ylethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-methylpiperidin-1-yl]-N-(2-morpholin-4-ylethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 95064349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).