N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide

C23H28N2O4S — CID 10836291

IUPACN-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide
SMILESO=C(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C23H28N2O4S/c26-19-11-10-18(22-21(19)25-23(28)30-22)12-14-24-20(27)9-5-2-6-15-29-16-13-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,26H,2,5-6,9,12-16H2,(H,24,27)(H,25,28)
InChIKeyLBRJLDLMHITYSH-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.77
Rot. Bonds12

About N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide

N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide (PubChem CID 10836291) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide.

Molecular Properties

Compound NameN-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide
PubChem CID10836291
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide
SMILESO=C(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C23H28N2O4S/c26-19-11-10-18(22-21(19)25-23(28)30-22)12-14-24-20(27)9-5-2-6-15-29-16-13-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,26H,2,5-6,9,12-16H2,(H,24,27)(H,25,28)
InChIKeyLBRJLDLMHITYSH-UHFFFAOYSA-N
XLogP3.77
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 70204464
4-hydroxy-7-[2-[6-[2-(4-hydroxyphenyl)ethoxy]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 19082237
6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide
CID 19082280
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide
CID 56659408
2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride
CID 67657901
3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 67317480
3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 67175498
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)-N-(thian-4-yl)propanamide
CID 59263873
acetic acid;3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 25156162
N-[1-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)piperidin-4-yl]propanamide
CID 68702240
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)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 69079980

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide?
The IUPAC name of N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide (CID 10836291) is N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide.
What is the SMILES notation for N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide?
The canonical SMILES for N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide is O=C(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide?
The InChIKey is LBRJLDLMHITYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c26-19-11-10-18(22-21(19)25-23(28)30-22)12-14-24-20(27)9-5-2-6-15-29-16-13-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,26H,2,5-6,9,12-16H2,(H,24,27)(H,25,28).
What are the key properties of N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide?
N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide has a molecular weight of 428.55 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide is sourced from PubChem (CID 10836291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).