[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate

C25H28N2O3S — CID 4830139

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate
SMILESCc1ccc(NC(=O)COC(=O)CC2(Cc3nc4ccccc4s3)CCCC2)cc1C
InChIInChI=1S/C25H28N2O3S/c1-17-9-10-19(13-18(17)2)26-22(28)16-30-24(29)15-25(11-5-6-12-25)14-23-27-20-7-3-4-8-21(20)31-23/h3-4,7-10,13H,5-6,11-12,14-16H2,1-2H3,(H,26,28)
InChIKeyXKBGCCRFTHNZFT-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.59
Rot. Bonds7

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate (PubChem CID 4830139) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate
PubChem CID4830139
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate
SMILESCc1ccc(NC(=O)COC(=O)CC2(Cc3nc4ccccc4s3)CCCC2)cc1C
InChIInChI=1S/C25H28N2O3S/c1-17-9-10-19(13-18(17)2)26-22(28)16-30-24(29)15-25(11-5-6-12-25)14-23-27-20-7-3-4-8-21(20)31-23/h3-4,7-10,13H,5-6,11-12,14-16H2,1-2H3,(H,26,28)
InChIKeyXKBGCCRFTHNZFT-UHFFFAOYSA-N
XLogP5.59
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]-N-(2-methoxyphenyl)acetamide
CID 39952051
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432476
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 2101991
N-(3-acetamidophenyl)-1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxamide
CID 9319098
N-[3-[[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]amino]-4-methylphenyl]propanamide
CID 46467466
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9388719
[2-(4-bromoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2433197
2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 30395254
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518468
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4824723

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate (CID 4830139) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate is Cc1ccc(NC(=O)COC(=O)CC2(Cc3nc4ccccc4s3)CCCC2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate?
The InChIKey is XKBGCCRFTHNZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-17-9-10-19(13-18(17)2)26-22(28)16-30-24(29)15-25(11-5-6-12-25)14-23-27-20-7-3-4-8-21(20)31-23/h3-4,7-10,13H,5-6,11-12,14-16H2,1-2H3,(H,26,28).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate has a molecular weight of 436.58 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate is sourced from PubChem (CID 4830139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).