N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide

C22H27N3O5S — CID 69189849

IUPACN-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide
SMILESCOC(CNC(=O)c1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1)OC
InChIInChI=1S/C22H27N3O5S/c1-29-18(30-2)13-24-21(27)16-5-3-14(4-6-16)9-11-23-12-10-15-7-8-17(26)19-20(15)31-22(28)25-19/h3-8,18,23,26H,9-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyBRWWCRBLXGEBSL-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.02
Rot. Bonds11

About N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide

N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide (PubChem CID 69189849) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide
PubChem CID69189849
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide
SMILESCOC(CNC(=O)c1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1)OC
InChIInChI=1S/C22H27N3O5S/c1-29-18(30-2)13-24-21(27)16-5-3-14(4-6-16)9-11-23-12-10-15-7-8-17(26)19-20(15)31-22(28)25-19/h3-8,18,23,26H,9-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyBRWWCRBLXGEBSL-UHFFFAOYSA-N
XLogP2.02
TPSA112.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[3-(2,2-dimethoxyethylcarbamoyl)phenyl]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate;hydrochloride
CID 143732290
4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 19082237
N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide
CID 59263887
4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 70204464
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide
CID 56659408
7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 57393350
4-hydroxy-7-[1-hydroxy-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 67166257
[1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 50942899
N-(2,3-dihydro-1H-inden-2-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide
CID 67318425
2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate
CID 143698448
[3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate
CID 59158039
7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride
CID 142718191

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide (CID 69189849) is N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide is COC(CNC(=O)c1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide?
The InChIKey is BRWWCRBLXGEBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-29-18(30-2)13-24-21(27)16-5-3-14(4-6-16)9-11-23-12-10-15-7-8-17(26)19-20(15)31-22(28)25-19/h3-8,18,23,26H,9-13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide?
N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide has a molecular weight of 445.54 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide is sourced from PubChem (CID 69189849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).