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

C26H25FN4O4S — CID 148888889

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-fluorophenyl)-4-pyridinyl]methanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5cccc(F)c5)c4)C3)c21
InChIInChI=1S/C26H25FN4O4S/c27-21-7-1-5-18(12-21)22-13-19(9-10-29-22)26(32)31-11-3-4-17(14-31)15-35-23-8-2-6-20-16-36(33,34)30-25(28)24(20)23/h1-2,5-10,12-13,17H,3-4,11,14-16H2,(H2,28,30)/t17-/m0/s1
InChIKeyPENCOWRATYCVIU-KRWDZBQOSA-N
MW508.58 g/mol
LogP3.37
Rot. Bonds5

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-fluorophenyl)-4-pyridinyl]methanone (PubChem CID 148888889) has the molecular formula C26H25FN4O4S and a molecular weight of 508.58 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-fluorophenyl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-fluorophenyl)-4-pyridinyl]methanone
PubChem CID148888889
Molecular FormulaC26H25FN4O4S
Molecular Weight508.58 g/mol
Exact Mass508.16
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-fluorophenyl)-4-pyridinyl]methanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5cccc(F)c5)c4)C3)c21
InChIInChI=1S/C26H25FN4O4S/c27-21-7-1-5-18(12-21)22-13-19(9-10-29-22)26(32)31-11-3-4-17(14-31)15-35-23-8-2-6-20-16-36(33,34)30-25(28)24(20)23/h1-2,5-10,12-13,17H,3-4,11,14-16H2,(H2,28,30)/t17-/m0/s1
InChIKeyPENCOWRATYCVIU-KRWDZBQOSA-N
XLogP3.37
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.37
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]-[2-(3-fluorophenyl)-4-pyridinyl]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]-[2-(3-fluorophenyl)-4-pyridinyl]methanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-fluorophenyl)-4-pyridinyl]methanone (CID 148888889) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-fluorophenyl)-4-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-fluorophenyl)-4-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-fluorophenyl)-4-pyridinyl]methanone is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5cccc(F)c5)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]-[2-(3-fluorophenyl)-4-pyridinyl]methanone?
The InChIKey is PENCOWRATYCVIU-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25FN4O4S/c27-21-7-1-5-18(12-21)22-13-19(9-10-29-22)26(32)31-11-3-4-17(14-31)15-35-23-8-2-6-20-16-36(33,34)30-25(28)24(20)23/h1-2,5-10,12-13,17H,3-4,11,14-16H2,(H2,28,30)/t17-/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]-[2-(3-fluorophenyl)-4-pyridinyl]methanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-fluorophenyl)-4-pyridinyl]methanone has a molecular weight of 508.58 g/mol, XLogP of 3.37, 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]-[2-(3-fluorophenyl)-4-pyridinyl]methanone is sourced from PubChem (CID 148888889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).