1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide

C21H30N6O4S — CID 95092239

About 1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide

1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 95092239) has the molecular formula C21H30N6O4S and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
• PubChem CID: 95092239
• Molecular Formula: C21H30N6O4S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.20
• IUPAC Name: 1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
• SMILES: CC(C)NC(=O)C1CCN(c2nc3ncn(CC(=O)NC[C@@H]4CCCO4)c(=O)c3s2)CC1
• InChI: InChI=1S/C21H30N6O4S/c1-13(2)24-19(29)14-5-7-26(8-6-14)21-25-18-17(32-21)20(30)27(12-23-18)11-16(28)22-10-15-4-3-9-31-15/h12-15H,3-11H2,1-2H3,(H,22,28)(H,24,29)/t15-/m0/s1
• InChIKey: PCEGWAHFTUUYER-HNNXBMFYSA-N
• XLogP: 0.89
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide (CID 95092239) is 1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide.

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

The canonical SMILES for 1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide is CC(C)NC(=O)C1CCN(c2nc3ncn(CC(=O)NC[C@@H]4CCCO4)c(=O)c3s2)CC1.

What is the InChIKey of 1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide?

The InChIKey is PCEGWAHFTUUYER-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N6O4S/c1-13(2)24-19(29)14-5-7-26(8-6-14)21-25-18-17(32-21)20(30)27(12-23-18)11-16(28)22-10-15-4-3-9-31-15/h12-15H,3-11H2,1-2H3,(H,22,28)(H,24,29)/t15-/m0/s1.

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

1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 95092239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).