N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride

C27H27Cl2N3O2S — CID 121047708

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride
SMILESCl.O=C(Cc1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C27H26ClN3O2S.ClH/c28-23-10-11-24-25(19-23)34-27(29-24)31(13-12-30-14-16-33-17-15-30)26(32)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21;/h1-11,19H,12-18H2;1H
InChIKeyBPGLXFMLXWOSCQ-UHFFFAOYSA-N
MW528.51 g/mol
LogP5.95
Rot. Bonds7

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride

N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride (PubChem CID 121047708) has the molecular formula C27H27Cl2N3O2S and a molecular weight of 528.51 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride
PubChem CID121047708
Molecular FormulaC27H27Cl2N3O2S
Molecular Weight528.51 g/mol
Exact Mass527.12
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride
SMILESCl.O=C(Cc1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C27H26ClN3O2S.ClH/c28-23-10-11-24-25(19-23)34-27(29-24)31(13-12-30-14-16-33-17-15-30)26(32)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21;/h1-11,19H,12-18H2;1H
InChIKeyBPGLXFMLXWOSCQ-UHFFFAOYSA-N
XLogP5.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 29138110
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide
CID 29138202
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933409
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride
CID 121046619
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 18583330
2,5-dichloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933425
N-(6-chloro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622683
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997201
2-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 7622597
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997744
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride
CID 44933447
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride
CID 44933274

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride (CID 121047708) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride is Cl.O=C(Cc1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride?
The InChIKey is BPGLXFMLXWOSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2S.ClH/c28-23-10-11-24-25(19-23)34-27(29-24)31(13-12-30-14-16-33-17-15-30)26(32)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21;/h1-11,19H,12-18H2;1H.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride has a molecular weight of 528.51 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 121047708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).