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

C26H26N4O4S — CID 147432854

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4cccc(-c5ccncc5)c4)C3)c21
InChIInChI=1S/C26H26N4O4S/c27-25-24-22(17-35(32,33)29-25)7-2-8-23(24)34-16-18-4-3-13-30(15-18)26(31)21-6-1-5-20(14-21)19-9-11-28-12-10-19/h1-2,5-12,14,18H,3-4,13,15-17H2,(H2,27,29)/t18-/m0/s1
InChIKeyDURPCKYICKWFJK-SFHVURJKSA-N
MW490.59 g/mol
LogP3.23
Rot. Bonds5

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone (PubChem CID 147432854) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone
PubChem CID147432854
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4cccc(-c5ccncc5)c4)C3)c21
InChIInChI=1S/C26H26N4O4S/c27-25-24-22(17-35(32,33)29-25)7-2-8-23(24)34-16-18-4-3-13-30(15-18)26(31)21-6-1-5-20(14-21)19-9-11-28-12-10-19/h1-2,5-12,14,18H,3-4,13,15-17H2,(H2,27,29)/t18-/m0/s1
InChIKeyDURPCKYICKWFJK-SFHVURJKSA-N
XLogP3.23
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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]-(3-pyridin-4-ylphenyl)methanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone (CID 147432854) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone.
What is the SMILES notation for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4cccc(-c5ccncc5)c4)C3)c21.
What is the InChIKey of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone?
The InChIKey is DURPCKYICKWFJK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26N4O4S/c27-25-24-22(17-35(32,33)29-25)7-2-8-23(24)34-16-18-4-3-13-30(15-18)26(31)21-6-1-5-20(14-21)19-9-11-28-12-10-19/h1-2,5-12,14,18H,3-4,13,15-17H2,(H2,27,29)/t18-/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]-(3-pyridin-4-ylphenyl)methanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone has a molecular weight of 490.59 g/mol, XLogP of 3.23, 5 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]-(3-pyridin-4-ylphenyl)methanone is sourced from PubChem (CID 147432854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).