N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide

C24H31N3O4S — CID 56683262

IUPACN-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide
SMILESCC(C)(CNCCc1ccc(O)c2[nH]c(=O)sc12)NC(=O)CCOCCc1ccccc1
InChIInChI=1S/C24H31N3O4S/c1-24(2,27-20(29)12-15-31-14-11-17-6-4-3-5-7-17)16-25-13-10-18-8-9-19(28)21-22(18)32-23(30)26-21/h3-9,25,28H,10-16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyJDHDRIGYAWQOJE-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.97
Rot. Bonds12

About N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide

N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide (PubChem CID 56683262) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide.

Molecular Properties

Compound NameN-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide
PubChem CID56683262
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide
SMILESCC(C)(CNCCc1ccc(O)c2[nH]c(=O)sc12)NC(=O)CCOCCc1ccccc1
InChIInChI=1S/C24H31N3O4S/c1-24(2,27-20(29)12-15-31-14-11-17-6-4-3-5-7-17)16-25-13-10-18-8-9-19(28)21-22(18)32-23(30)26-21/h3-9,25,28H,10-16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyJDHDRIGYAWQOJE-UHFFFAOYSA-N
XLogP2.97
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Sibenadet
CID 183812
Azd-3199
CID 16035068
AR-C-89855
CID 10206844
7-(2-Aminoethyl)benzo[d]thiazole-2,4-diol
CID 10856744
(R)-4-hydroxy-7-(1-hydroxy-2-(2-methyl-1-phenylpropan-2-ylamino)ethyl)benzo[d]thiazol-2(3H)-one
CID 11617407
7-((R)-2-((1S,2S)-2-(benzyloxy)cyclopentylamino)-1-hydroxyethyl)-4-hydroxybenzo[d]thiazol-2(3H)-one
CID 11647002
7-(2-Dipropylamino-ethyl)-4-hydroxy-3H-benzothiazol-2-one
CID 13506603
N-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide
CID 15981386
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethoxy]propylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049026
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[3-(2-phenylethoxy)propylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049028
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxy)propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049087
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049088

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide?
The IUPAC name of N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide (CID 56683262) is N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide.
What is the SMILES notation for N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide?
The canonical SMILES for N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide is CC(C)(CNCCc1ccc(O)c2[nH]c(=O)sc12)NC(=O)CCOCCc1ccccc1.
What is the InChIKey of N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide?
The InChIKey is JDHDRIGYAWQOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-24(2,27-20(29)12-15-31-14-11-17-6-4-3-5-7-17)16-25-13-10-18-8-9-19(28)21-22(18)32-23(30)26-21/h3-9,25,28H,10-16H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide?
N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide has a molecular weight of 457.60 g/mol, XLogP of 2.97, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-2-methylpropan-2-yl]-3-(2-phenylethoxy)propanamide is sourced from PubChem (CID 56683262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).