N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide

C23H28N2O4S — CID 170355709

IUPACN-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide
SMILESCCCCCCCNC(=O)COc1ccc(Oc2ccc3nc(C)sc3c2)c(O)c1
InChIInChI=1S/C23H28N2O4S/c1-3-4-5-6-7-12-24-23(27)15-28-17-9-11-21(20(26)13-17)29-18-8-10-19-22(14-18)30-16(2)25-19/h8-11,13-14,26H,3-7,12,15H2,1-2H3,(H,24,27)
InChIKeyXJRKWARCNWSMQP-UHFFFAOYSA-N
MW428.55 g/mol
LogP5.57
Rot. Bonds11

About N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide

N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide (PubChem CID 170355709) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide.

Molecular Properties

Compound NameN-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide
PubChem CID170355709
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide
SMILESCCCCCCCNC(=O)COc1ccc(Oc2ccc3nc(C)sc3c2)c(O)c1
InChIInChI=1S/C23H28N2O4S/c1-3-4-5-6-7-12-24-23(27)15-28-17-9-11-21(20(26)13-17)29-18-8-10-19-22(14-18)30-16(2)25-19/h8-11,13-14,26H,3-7,12,15H2,1-2H3,(H,24,27)
InChIKeyXJRKWARCNWSMQP-UHFFFAOYSA-N
XLogP5.57
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-hexadecyl-2-(3-methylphenoxy)acetamide
CID 3324097
2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
5-[2-(butylamino)-2-oxoethoxy]-2-methylbenzoic acid
CID 82165953
N-(2-methyl-1,3-benzothiazol-6-yl)-2-naphthalen-2-yloxyacetamide
CID 2114483
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenoxy)acetamide
CID 19218142
2-methyl-N-octyl-1,3-benzothiazol-6-amine
CID 43682586
N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 23603180
2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992
2-(2,5-dimethylphenoxy)-N-heptylacetamide
CID 3468528
2-(3-methoxyphenoxy)-N-pentylacetamide
CID 19204008
2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide
CID 3539927

Frequently Asked Questions

What is the IUPAC name of N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide?
The IUPAC name of N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide (CID 170355709) is N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide.
What is the SMILES notation for N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide?
The canonical SMILES for N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide is CCCCCCCNC(=O)COc1ccc(Oc2ccc3nc(C)sc3c2)c(O)c1.
What is the InChIKey of N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide?
The InChIKey is XJRKWARCNWSMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-3-4-5-6-7-12-24-23(27)15-28-17-9-11-21(20(26)13-17)29-18-8-10-19-22(14-18)30-16(2)25-19/h8-11,13-14,26H,3-7,12,15H2,1-2H3,(H,24,27).
What are the key properties of N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide?
N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide has a molecular weight of 428.55 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-2-[3-hydroxy-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]phenoxy]acetamide is sourced from PubChem (CID 170355709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).