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

C26H26N4O4S — CID 149005594

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5ccccc5)c4)C3)c21
InChIInChI=1S/C26H26N4O4S/c27-25-24-21(17-35(32,33)29-25)9-4-10-23(24)34-16-18-6-5-13-30(15-18)26(31)20-11-12-28-22(14-20)19-7-2-1-3-8-19/h1-4,7-12,14,18H,5-6,13,15-17H2,(H2,27,29)/t18-/m0/s1
InChIKeyQAMUYCHQRRPQBJ-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]-(2-phenyl-4-pyridinyl)methanone

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone (PubChem CID 149005594) 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]-(2-phenyl-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-phenyl-4-pyridinyl)methanone
PubChem CID149005594
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]-(2-phenyl-4-pyridinyl)methanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5ccccc5)c4)C3)c21
InChIInChI=1S/C26H26N4O4S/c27-25-24-21(17-35(32,33)29-25)9-4-10-23(24)34-16-18-6-5-13-30(15-18)26(31)20-11-12-28-22(14-20)19-7-2-1-3-8-19/h1-4,7-12,14,18H,5-6,13,15-17H2,(H2,27,29)/t18-/m0/s1
InChIKeyQAMUYCHQRRPQBJ-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]-(2-phenyl-4-pyridinyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide
CID 129208412
US10023592, Example 127
CID 118022315
US10336733, Example 4
CID 129207779
US10336733, Example 16
CID 129207781
US10336733, Example 10
CID 129208457
US10336733, Example 15
CID 135362140
US11020381, Example 53
CID 137525536
US11020381, Example 173
CID 137525621
US11020381, Example 55
CID 137525662
US11020381, Example 172
CID 137525703
US11020381, Example 52
CID 137525723
US11020381, Example 43
CID 137525733

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-phenyl-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-phenyl-4-pyridinyl)methanone (CID 149005594) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-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-phenyl-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-phenyl-4-pyridinyl)methanone is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5ccccc5)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-phenyl-4-pyridinyl)methanone?
The InChIKey is QAMUYCHQRRPQBJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26N4O4S/c27-25-24-21(17-35(32,33)29-25)9-4-10-23(24)34-16-18-6-5-13-30(15-18)26(31)20-11-12-28-22(14-20)19-7-2-1-3-8-19/h1-4,7-12,14,18H,5-6,13,15-17H2,(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]-(2-phenyl-4-pyridinyl)methanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)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]-(2-phenyl-4-pyridinyl)methanone is sourced from PubChem (CID 149005594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).