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

C22H26N4O4S — CID 147394293

IUPAC1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)CCc4cccnc4)C3)c21
InChIInChI=1S/C22H26N4O4S/c23-22-21-18(15-31(28,29)25-22)6-1-7-19(21)30-14-17-5-3-11-26(13-17)20(27)9-8-16-4-2-10-24-12-16/h1-2,4,6-7,10,12,17H,3,5,8-9,11,13-15H2,(H2,23,25)/t17-/m0/s1
InChIKeyDNMKMBJMVXMGNF-KRWDZBQOSA-N
MW442.54 g/mol
LogP1.88
Rot. Bonds6

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

1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 147394293) 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-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID147394293
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)CCc4cccnc4)C3)c21
InChIInChI=1S/C22H26N4O4S/c23-22-21-18(15-31(28,29)25-22)6-1-7-19(21)30-14-17-5-3-11-26(13-17)20(27)9-8-16-4-2-10-24-12-16/h1-2,4,6-7,10,12,17H,3,5,8-9,11,13-15H2,(H2,23,25)/t17-/m0/s1
InChIKeyDNMKMBJMVXMGNF-KRWDZBQOSA-N
XLogP1.88
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-3-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-3-ylpropan-1-one (CID 147394293) is 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-3-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-3-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-3-ylpropan-1-one is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)CCc4cccnc4)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-3-ylpropan-1-one?
The InChIKey is DNMKMBJMVXMGNF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O4S/c23-22-21-18(15-31(28,29)25-22)6-1-7-19(21)30-14-17-5-3-11-26(13-17)20(27)9-8-16-4-2-10-24-12-16/h1-2,4,6-7,10,12,17H,3,5,8-9,11,13-15H2,(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-3-ylpropan-1-one?
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-3-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-3-ylpropan-1-one is sourced from PubChem (CID 147394293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).