1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide

C25H32N6O3S — CID 53129099

About 1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide

1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide (PubChem CID 53129099) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is 1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide
• PubChem CID: 53129099
• Molecular Formula: C25H32N6O3S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.23
• IUPAC Name: 1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide
• SMILES: CCCNC(=O)C1CCN(c2nc3ncn(CC(=O)Nc4c(C)cc(C)cc4C)c(=O)c3s2)CC1
• InChI: InChI=1S/C25H32N6O3S/c1-5-8-26-23(33)18-6-9-30(10-7-18)25-29-22-21(35-25)24(34)31(14-27-22)13-19(32)28-20-16(3)11-15(2)12-17(20)4/h11-12,14,18H,5-10,13H2,1-4H3,(H,26,33)(H,28,32)
• InChIKey: MDDHBNXBFQEFBQ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide?

The IUPAC name of 1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide (CID 53129099) is 1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide?

The canonical SMILES for 1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide is CCCNC(=O)C1CCN(c2nc3ncn(CC(=O)Nc4c(C)cc(C)cc4C)c(=O)c3s2)CC1.

What is the InChIKey of 1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide?

The InChIKey is MDDHBNXBFQEFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-5-8-26-23(33)18-6-9-30(10-7-18)25-29-22-21(35-25)24(34)31(14-27-22)13-19(32)28-20-16(3)11-15(2)12-17(20)4/h11-12,14,18H,5-10,13H2,1-4H3,(H,26,33)(H,28,32).

What are the key properties of 1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide?

1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide has a molecular weight of 496.64 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide is sourced from PubChem (CID 53129099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).