N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide

C24H22N2O2S — CID 5007614

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1C
InChIInChI=1S/C24H22N2O2S/c1-16-7-12-20(13-17(16)2)28-15-23(27)25-14-18-8-10-19(11-9-18)24-26-21-5-3-4-6-22(21)29-24/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyGGGCHDHTHJCWGQ-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.28
Rot. Bonds6

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 5007614) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide
PubChem CID5007614
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1C
InChIInChI=1S/C24H22N2O2S/c1-16-7-12-20(13-17(16)2)28-15-23(27)25-14-18-8-10-19(11-9-18)24-26-21-5-3-4-6-22(21)29-24/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyGGGCHDHTHJCWGQ-UHFFFAOYSA-N
XLogP5.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 5140843
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-naphthalen-2-yloxyacetamide
CID 3492633
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7706771
3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide
CID 27569374
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 17318560
methyl 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]benzoate
CID 30789870
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
CID 3439806
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(1R)-1-phenylethyl]acetamide
CID 7919365
2-(4-chloro-3-methylphenoxy)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]acetamide
CID 108761245
2-(3,4-dimethylphenoxy)-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108771132

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide (CID 5007614) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide is Cc1ccc(OCC(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1C.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is GGGCHDHTHJCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-16-7-12-20(13-17(16)2)28-15-23(27)25-14-18-8-10-19(11-9-18)24-26-21-5-3-4-6-22(21)29-24/h3-13H,14-15H2,1-2H3,(H,25,27).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 402.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 5007614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).