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

C23H30ClN3O3S — CID 67656978

IUPAC2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride
SMILESCCCCC(N)C(=O)N(CCc1ccccc1)CCc1ccc(O)c2[nH]c(=O)sc12.Cl
InChIInChI=1S/C23H29N3O3S.ClH/c1-2-3-9-18(24)22(28)26(14-12-16-7-5-4-6-8-16)15-13-17-10-11-19(27)20-21(17)30-23(29)25-20;/h4-8,10-11,18,27H,2-3,9,12-15,24H2,1H3,(H,25,29);1H
InChIKeyJKZJZNREIFBOGP-UHFFFAOYSA-N
MW464.03 g/mol
LogP3.85
Rot. Bonds10

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

2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride (PubChem CID 67656978) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is 2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride
PubChem CID67656978
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC Name2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride
SMILESCCCCC(N)C(=O)N(CCc1ccccc1)CCc1ccc(O)c2[nH]c(=O)sc12.Cl
InChIInChI=1S/C23H29N3O3S.ClH/c1-2-3-9-18(24)22(28)26(14-12-16-7-5-4-6-8-16)15-13-17-10-11-19(27)20-21(17)30-23(29)25-20;/h4-8,10-11,18,27H,2-3,9,12-15,24H2,1H3,(H,25,29);1H
InChIKeyJKZJZNREIFBOGP-UHFFFAOYSA-N
XLogP3.85
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride?
The IUPAC name of 2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride (CID 67656978) is 2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride is CCCCC(N)C(=O)N(CCc1ccccc1)CCc1ccc(O)c2[nH]c(=O)sc12.Cl.
What is the InChIKey of 2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride?
The InChIKey is JKZJZNREIFBOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S.ClH/c1-2-3-9-18(24)22(28)26(14-12-16-7-5-4-6-8-16)15-13-17-10-11-19(27)20-21(17)30-23(29)25-20;/h4-8,10-11,18,27H,2-3,9,12-15,24H2,1H3,(H,25,29);1H.
What are the key properties of 2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride?
2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride has a molecular weight of 464.03 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride is sourced from PubChem (CID 67656978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).