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

C21H28N6O4S — CID 93071640

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

N-cyclopropyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 93071640) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-cyclopropyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
• PubChem CID: 93071640
• Molecular Formula: C21H28N6O4S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.19
• IUPAC Name: N-cyclopropyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
• SMILES: O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C21H28N6O4S/c28-16(22-10-15-2-1-9-31-15)11-27-12-23-18-17(20(27)30)32-21(25-18)26-7-5-13(6-8-26)19(29)24-14-3-4-14/h12-15H,1-11H2,(H,22,28)(H,24,29)/t15-/m0/s1
• InChIKey: JNKMFAQADPCANT-HNNXBMFYSA-N
• XLogP: 0.64
• 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	460.56
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide (CID 93071640) is N-cyclopropyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide.

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

The canonical SMILES for N-cyclopropyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide is O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)NC[C@@H]1CCCO1.

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

The InChIKey is JNKMFAQADPCANT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c28-16(22-10-15-2-1-9-31-15)11-27-12-23-18-17(20(27)30)32-21(25-18)26-7-5-13(6-8-26)19(29)24-14-3-4-14/h12-15H,1-11H2,(H,22,28)(H,24,29)/t15-/m0/s1.

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

N-cyclopropyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 93071640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).