1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one

C22H26N4O4S — CID 152876735

About 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one

1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 152876735) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
• PubChem CID: 152876735
• Molecular Formula: C22H26N4O4S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.17
• IUPAC Name: 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
• SMILES: NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)CCc4ccncc4)C3)c21
• InChI: InChI=1S/C22H26N4O4S/c23-22-21-18(15-31(28,29)25-22)4-1-5-19(21)30-14-17-3-2-12-26(13-17)20(27)7-6-16-8-10-24-11-9-16/h1,4-5,8-11,17H,2-3,6-7,12-15H2,(H2,23,25)/t17-/m0/s1
• InChIKey: UAOKWJZABOQUID-KRWDZBQOSA-N
• XLogP: 1.88
• TPSA: 114.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?

The IUPAC name of 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one (CID 152876735) is 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one.

What is the SMILES notation for 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?

The canonical SMILES for 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)CCc4ccncc4)C3)c21.

What is the InChIKey of 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?

The InChIKey is UAOKWJZABOQUID-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O4S/c23-22-21-18(15-31(28,29)25-22)4-1-5-19(21)30-14-17-3-2-12-26(13-17)20(27)7-6-16-8-10-24-11-9-16/h1,4-5,8-11,17H,2-3,6-7,12-15H2,(H2,23,25)/t17-/m0/s1.

What are the key properties of 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one?

1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 442.54 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 152876735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).