N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide

C27H24Br2N2O2S — CID 17318563

IUPACN-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide
SMILESO=C(COc1ccc(C2CCCCC2)cc1)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1
InChIInChI=1S/C27H24Br2N2O2S/c28-19-14-21(27-30-23-8-4-5-9-24(23)34-27)26(22(29)15-19)31-25(32)16-33-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h4-5,8-15,17H,1-3,6-7,16H2,(H,31,32)
InChIKeyRSYKSMXIBNHWKO-UHFFFAOYSA-N
MW600.38 g/mol
LogP8.55
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide

N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide (PubChem CID 17318563) has the molecular formula C27H24Br2N2O2S and a molecular weight of 600.38 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide
PubChem CID17318563
Molecular FormulaC27H24Br2N2O2S
Molecular Weight600.38 g/mol
Exact Mass597.99
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide
SMILESO=C(COc1ccc(C2CCCCC2)cc1)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1
InChIInChI=1S/C27H24Br2N2O2S/c28-19-14-21(27-30-23-8-4-5-9-24(23)34-27)26(22(29)15-19)31-25(32)16-33-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h4-5,8-15,17H,1-3,6-7,16H2,(H,31,32)
InChIKeyRSYKSMXIBNHWKO-UHFFFAOYSA-N
XLogP8.55
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.38
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 17318560
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]naphthalene-2-carboxamide
CID 17318496
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide
CID 17110415
2-(4-cyclohexylphenoxy)-N-naphthalen-2-ylacetamide
CID 21234083
N-(4-bromo-2-iodophenyl)-2-(4-cyclohexylphenoxy)acetamide
CID 3925742
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide
CID 5038970
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 4154481
N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(4-cyclohexylphenoxy)acetamide
CID 4507906
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide
CID 17318493
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1293093
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide
CID 17316168

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide (CID 17318563) is N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide is O=C(COc1ccc(C2CCCCC2)cc1)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide?
The InChIKey is RSYKSMXIBNHWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Br2N2O2S/c28-19-14-21(27-30-23-8-4-5-9-24(23)34-27)26(22(29)15-19)31-25(32)16-33-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h4-5,8-15,17H,1-3,6-7,16H2,(H,31,32).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide?
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide has a molecular weight of 600.38 g/mol, XLogP of 8.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(4-cyclohexylphenoxy)acetamide is sourced from PubChem (CID 17318563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).