2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride

C23H30ClN3O3S — CID 67657901

IUPAC2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride
SMILESCCCCC(NCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)NCCc1ccccc1.Cl
InChIInChI=1S/C23H29N3O3S.ClH/c1-2-3-9-18(22(28)25-14-12-16-7-5-4-6-8-16)24-15-13-17-10-11-19(27)20-21(17)30-23(29)26-20;/h4-8,10-11,18,24,27H,2-3,9,12-15H2,1H3,(H,25,28)(H,26,29);1H
InChIKeyCEOZXKYBJKUGHZ-UHFFFAOYSA-N
MW464.03 g/mol
LogP3.77
Rot. Bonds11

About 2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride

2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride (PubChem CID 67657901) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride
PubChem CID67657901
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC Name2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride
SMILESCCCCC(NCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)NCCc1ccccc1.Cl
InChIInChI=1S/C23H29N3O3S.ClH/c1-2-3-9-18(22(28)25-14-12-16-7-5-4-6-8-16)24-15-13-17-10-11-19(27)20-21(17)30-23(29)26-20;/h4-8,10-11,18,24,27H,2-3,9,12-15H2,1H3,(H,25,28)(H,26,29);1H
InChIKeyCEOZXKYBJKUGHZ-UHFFFAOYSA-N
XLogP3.77
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-hexan-2-yl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide
CID 59263928
2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride
CID 67656978
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
N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide
CID 10836291
4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 70204464
7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 57393350
6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide
CID 19082280
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide
CID 56659408
3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide
CID 152769562
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride?
The IUPAC name of 2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride (CID 67657901) is 2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride.
What is the SMILES notation for 2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride?
The canonical SMILES for 2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride is CCCCC(NCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)NCCc1ccccc1.Cl.
What is the InChIKey of 2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride?
The InChIKey is CEOZXKYBJKUGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S.ClH/c1-2-3-9-18(22(28)25-14-12-16-7-5-4-6-8-16)24-15-13-17-10-11-19(27)20-21(17)30-23(29)26-20;/h4-8,10-11,18,24,27H,2-3,9,12-15H2,1H3,(H,25,28)(H,26,29);1H.
What are the key properties of 2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride?
2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride has a molecular weight of 464.03 g/mol, XLogP of 3.77, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride is sourced from PubChem (CID 67657901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).