1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone

C20H23N5O4S — CID 149153601

About 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone

1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone (PubChem CID 149153601) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone
• PubChem CID: 149153601
• Molecular Formula: C20H23N5O4S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.15
• IUPAC Name: 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone
• SMILES: NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)Cc3ccncn3)c21
• InChI: InChI=1S/C20H23N5O4S/c21-20-19-14(12-30(27,28)24-20)4-3-6-17(19)29-11-16-5-1-2-9-25(16)18(26)10-15-7-8-22-13-23-15/h3-4,6-8,13,16H,1-2,5,9-12H2,(H2,21,24)/t16-/m1/s1
• InChIKey: RMOSJYRUPCJLQV-MRXNPFEDSA-N
• XLogP: 1.03
• TPSA: 127.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone?

The IUPAC name of 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone (CID 149153601) is 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone.

What is the SMILES notation for 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone?

The canonical SMILES for 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)Cc3ccncn3)c21.

What is the InChIKey of 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone?

The InChIKey is RMOSJYRUPCJLQV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N5O4S/c21-20-19-14(12-30(27,28)24-20)4-3-6-17(19)29-11-16-5-1-2-9-25(16)18(26)10-15-7-8-22-13-23-15/h3-4,6-8,13,16H,1-2,5,9-12H2,(H2,21,24)/t16-/m1/s1.

What are the key properties of 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone?

1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone has a molecular weight of 429.50 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone is sourced from PubChem (CID 149153601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).