2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

C28H28N4O4S2 — CID 122655385

IUPAC2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCN(CC)c1ccc2sc(NC(=O)C(Oc3ccc(C#N)cc3)c3ccc(S(=O)(=O)CC)cc3)nc2c1
InChIInChI=1S/C28H28N4O4S2/c1-4-32(5-2)21-11-16-25-24(17-21)30-28(37-25)31-27(33)26(36-22-12-7-19(18-29)8-13-22)20-9-14-23(15-10-20)38(34,35)6-3/h7-17,26H,4-6H2,1-3H3,(H,30,31,33)
InChIKeyMSQNCNGNUVSKEZ-UHFFFAOYSA-N
MW548.69 g/mol
LogP5.57
Rot. Bonds10

About 2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 122655385) has the molecular formula C28H28N4O4S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID122655385
Molecular FormulaC28H28N4O4S2
Molecular Weight548.69 g/mol
Exact Mass548.16
IUPAC Name2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCN(CC)c1ccc2sc(NC(=O)C(Oc3ccc(C#N)cc3)c3ccc(S(=O)(=O)CC)cc3)nc2c1
InChIInChI=1S/C28H28N4O4S2/c1-4-32(5-2)21-11-16-25-24(17-21)30-28(37-25)31-27(33)26(36-22-12-7-19(18-29)8-13-22)20-9-14-23(15-10-20)38(34,35)6-3/h7-17,26H,4-6H2,1-3H3,(H,30,31,33)
InChIKeyMSQNCNGNUVSKEZ-UHFFFAOYSA-N
XLogP5.57
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655655
2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
CID 122666680
2-(4-butylsulfonylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 122655542
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide
CID 122655396
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
CID 122655530
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655231
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide
CID 134472679
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide
CID 134472661
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
CID 134472663
methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 134472582
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide
CID 134472635
2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 145181159

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 122655385) is 2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCN(CC)c1ccc2sc(NC(=O)C(Oc3ccc(C#N)cc3)c3ccc(S(=O)(=O)CC)cc3)nc2c1.
What is the InChIKey of 2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is MSQNCNGNUVSKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S2/c1-4-32(5-2)21-11-16-25-24(17-21)30-28(37-25)31-27(33)26(36-22-12-7-19(18-29)8-13-22)20-9-14-23(15-10-20)38(34,35)6-3/h7-17,26H,4-6H2,1-3H3,(H,30,31,33).
What are the key properties of 2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 548.69 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 122655385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).