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

C25H32N6O3S — CID 95182141

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

(3S)-N-ethyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 95182141) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is (3S)-N-ethyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-ethyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
• PubChem CID: 95182141
• Molecular Formula: C25H32N6O3S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.23
• IUPAC Name: (3S)-N-ethyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
• SMILES: CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)N[C@@H](C)CCc4ccccc4)c(=O)c3s2)C1
• InChI: InChI=1S/C25H32N6O3S/c1-3-26-23(33)19-10-7-13-30(14-19)25-29-22-21(35-25)24(34)31(16-27-22)15-20(32)28-17(2)11-12-18-8-5-4-6-9-18/h4-6,8-9,16-17,19H,3,7,10-15H2,1-2H3,(H,26,33)(H,28,32)/t17-,19-/m0/s1
• InChIKey: QOALHJYSXNYQNB-HKUYNNGSSA-N
• XLogP: 2.34
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-N-ethyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 95182141) is (3S)-N-ethyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-ethyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)N[C@@H](C)CCc4ccccc4)c(=O)c3s2)C1.

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

The InChIKey is QOALHJYSXNYQNB-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-3-26-23(33)19-10-7-13-30(14-19)25-29-22-21(35-25)24(34)31(16-27-22)15-20(32)28-17(2)11-12-18-8-5-4-6-9-18/h4-6,8-9,16-17,19H,3,7,10-15H2,1-2H3,(H,26,33)(H,28,32)/t17-,19-/m0/s1.

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

(3S)-N-ethyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 496.64 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-ethyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95182141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).