N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide

C22H29N3O5S — CID 67838295

IUPACN-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCN(C)CC(O)COc2cccc3c2CCS(=O)(=O)N3)cc1
InChIInChI=1S/C22H29N3O5S/c1-16(26)23-18-8-6-17(7-9-18)10-12-25(2)14-19(27)15-30-22-5-3-4-21-20(22)11-13-31(28,29)24-21/h3-9,19,24,27H,10-15H2,1-2H3,(H,23,26)
InChIKeyRDXWYTJDGIMSOJ-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.86
Rot. Bonds9

About N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide

N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide (PubChem CID 67838295) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide
PubChem CID67838295
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCN(C)CC(O)COc2cccc3c2CCS(=O)(=O)N3)cc1
InChIInChI=1S/C22H29N3O5S/c1-16(26)23-18-8-6-17(7-9-18)10-12-25(2)14-19(27)15-30-22-5-3-4-21-20(22)11-13-31(28,29)24-21/h3-9,19,24,27H,10-15H2,1-2H3,(H,23,26)
InChIKeyRDXWYTJDGIMSOJ-UHFFFAOYSA-N
XLogP1.86
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide with MolForge

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Related Compounds

N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine
CID 67838106
1-[2-(4-fluorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110903446
N-[4-[3-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]phenyl]acetamide
CID 55680016
(2R)-1-(3-methylphenoxy)-3-[methyl(2-phenylethyl)amino]propan-2-ol
CID 94391448
1-(3-methylphenoxy)-3-[methyl(2-phenylethyl)amino]propan-2-ol
CID 117068437
N-[4-[(2R)-2-hydroxy-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]propoxy]phenyl]acetamide
CID 36970741
N-[2-[3-[benzhydryl(methyl)amino]-2-hydroxypropoxy]phenyl]acetamide
CID 3852636
N-[4-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]acetamide
CID 110907951
3-[2-(4-fluorophenyl)ethyl-methylamino]propane-1,2-diol
CID 115122383
N-[4-[3-(4-ethylphenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 42958085
N-[4-[3-[1-cyclopropylethyl(methyl)amino]-2-hydroxypropoxy]phenyl]acetamide
CID 46445236
1-amino-3-[2-(4-fluorophenyl)ethyl-methylamino]propan-2-ol
CID 115121707

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide (CID 67838295) is N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCN(C)CC(O)COc2cccc3c2CCS(=O)(=O)N3)cc1.
What is the InChIKey of N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide?
The InChIKey is RDXWYTJDGIMSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-16(26)23-18-8-6-17(7-9-18)10-12-25(2)14-19(27)15-30-22-5-3-4-21-20(22)11-13-31(28,29)24-21/h3-9,19,24,27H,10-15H2,1-2H3,(H,23,26).
What are the key properties of N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide?
N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]-2-hydroxypropyl]-methylamino]ethyl]phenyl]acetamide is sourced from PubChem (CID 67838295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).