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

C22H26N4O4S — CID 147138756

IUPAC[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone
SMILESCCc1cc(C(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1
InChIInChI=1S/C22H26N4O4S/c1-2-17-12-15(9-10-24-17)22(27)26-11-4-3-7-18(26)13-30-19-8-5-6-16-14-31(28,29)25-21(23)20(16)19/h5-6,8-10,12,18H,2-4,7,11,13-14H2,1H3,(H2,23,25)/t18-/m1/s1
InChIKeyBRRLFXYXTWQOHV-GOSISDBHSA-N
MW442.54 g/mol
LogP2.27
Rot. Bonds5

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

[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone (PubChem CID 147138756) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone
PubChem CID147138756
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone
SMILESCCc1cc(C(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1
InChIInChI=1S/C22H26N4O4S/c1-2-17-12-15(9-10-24-17)22(27)26-11-4-3-7-18(26)13-30-19-8-5-6-16-14-31(28,29)25-21(23)20(16)19/h5-6,8-10,12,18H,2-4,7,11,13-14H2,1H3,(H2,23,25)/t18-/m1/s1
InChIKeyBRRLFXYXTWQOHV-GOSISDBHSA-N
XLogP2.27
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10336733, Example 17
CID 129208167
US10336733, Example 20
CID 129208415
N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
CID 54632083
N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
CID 54632179
2-Propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one
CID 16822820
2-(2-methoxyethyl)-5-[(2-pyridyl)methoxy]-1(2H)-isoquinolinone
CID 18575803
3-{[1-(ethylsulfonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
CID 72863514
N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
CID 54631958
N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
CID 54631968
N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
CID 54632021
N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
CID 54632139
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
CID 54632185

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone?
The IUPAC name of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone (CID 147138756) is [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone.
What is the SMILES notation for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone?
The canonical SMILES for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone is CCc1cc(C(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.
What is the InChIKey of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone?
The InChIKey is BRRLFXYXTWQOHV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-2-17-12-15(9-10-24-17)22(27)26-11-4-3-7-18(26)13-30-19-8-5-6-16-14-31(28,29)25-21(23)20(16)19/h5-6,8-10,12,18H,2-4,7,11,13-14H2,1H3,(H2,23,25)/t18-/m1/s1.
What are the key properties of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone?
[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone has a molecular weight of 442.54 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone is sourced from PubChem (CID 147138756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).