1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone

C39H60N6O12S2 — CID 161458430

About 1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone

1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone (PubChem CID 161458430) has the molecular formula C39H60N6O12S2 and a molecular weight of 869.07 g/mol. Its IUPAC name is 1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone
• PubChem CID: 161458430
• Molecular Formula: C39H60N6O12S2
• Molecular Weight: 869.07 g/mol
• Exact Mass: 868.37
• IUPAC Name: 1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone
• SMILES: CC(C)(CO)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1.COCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1
• InChI: InChI=1S/C20H31N3O6S.C19H29N3O6S/c1-20(2,14-28-3)18-13-15(21-29-18)12-17(24)16-6-4-5-7-23(16)19(25)22-8-10-30(26,27)11-9-22;1-19(2,13-23)17-12-14(20-28-17)11-16(24)15-5-3-4-6-22(15)18(25)21-7-9-29(26,27)10-8-21/h13,16H,4-12,14H2,1-3H3;12,15,23H,3-11,13H2,1-2H3/t16-;15-/m00/s1
• InChIKey: WBLYKJQCOVKAJY-HSFSLCHJSA-N
• XLogP: 2.18
• TPSA: 231.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.07
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone?

The IUPAC name of 1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone (CID 161458430) is 1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone.

What is the SMILES notation for 1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone?

The canonical SMILES for 1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone is CC(C)(CO)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1.COCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1.

What is the InChIKey of 1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone?

The InChIKey is WBLYKJQCOVKAJY-HSFSLCHJSA-N. The full InChI is InChI=1S/C20H31N3O6S.C19H29N3O6S/c1-20(2,14-28-3)18-13-15(21-29-18)12-17(24)16-6-4-5-7-23(16)19(25)22-8-10-30(26,27)11-9-22;1-19(2,13-23)17-12-14(20-28-17)11-16(24)15-5-3-4-6-22(15)18(25)21-7-9-29(26,27)10-8-21/h13,16H,4-12,14H2,1-3H3;12,15,23H,3-11,13H2,1-2H3/t16-;15-/m00/s1.

What are the key properties of 1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone?

1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone has a molecular weight of 869.07 g/mol, XLogP of 2.18, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone;1-[(2S)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-yl]-2-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]ethanone is sourced from PubChem (CID 161458430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).