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

C24H24N4O4S — CID 147457111

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc5ccccc45)C3)c21
InChIInChI=1S/C24H24N4O4S/c25-23-22-17(15-33(30,31)27-23)6-3-9-21(22)32-14-16-5-4-12-28(13-16)24(29)19-10-11-26-20-8-2-1-7-18(19)20/h1-3,6-11,16H,4-5,12-15H2,(H2,25,27)/t16-/m0/s1
InChIKeyDZEWGGNBOCTGNU-INIZCTEOSA-N
MW464.55 g/mol
LogP2.71
Rot. Bonds4

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone (PubChem CID 147457111) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone
PubChem CID147457111
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc5ccccc45)C3)c21
InChIInChI=1S/C24H24N4O4S/c25-23-22-17(15-33(30,31)27-23)6-3-9-21(22)32-14-16-5-4-12-28(13-16)24(29)19-10-11-26-20-8-2-1-7-18(19)20/h1-3,6-11,16H,4-5,12-15H2,(H2,25,27)/t16-/m0/s1
InChIKeyDZEWGGNBOCTGNU-INIZCTEOSA-N
XLogP2.71
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone (CID 147457111) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone.
What is the SMILES notation for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc5ccccc45)C3)c21.
What is the InChIKey of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone?
The InChIKey is DZEWGGNBOCTGNU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N4O4S/c25-23-22-17(15-33(30,31)27-23)6-3-9-21(22)32-14-16-5-4-12-28(13-16)24(29)19-10-11-26-20-8-2-1-7-18(19)20/h1-3,6-11,16H,4-5,12-15H2,(H2,25,27)/t16-/m0/s1.
What are the key properties of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone has a molecular weight of 464.55 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-quinolin-4-ylmethanone is sourced from PubChem (CID 147457111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).