3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide

C21H21Cl2N3O2S — CID 52892082

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C21H21Cl2N3O2S/c1-2-11-26(13-19(27)24-17-12-14(22)7-8-15(17)23)21(28)10-9-20-25-16-5-3-4-6-18(16)29-20/h3-8,12H,2,9-11,13H2,1H3,(H,24,27)
InChIKeyUGRNLKIKKXKYFO-UHFFFAOYSA-N
MW450.39 g/mol
LogP5.41
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide

3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide (PubChem CID 52892082) has the molecular formula C21H21Cl2N3O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide
PubChem CID52892082
Molecular FormulaC21H21Cl2N3O2S
Molecular Weight450.39 g/mol
Exact Mass449.07
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C21H21Cl2N3O2S/c1-2-11-26(13-19(27)24-17-12-14(22)7-8-15(17)23)21(28)10-9-20-25-16-5-3-4-6-18(16)29-20/h3-8,12H,2,9-11,13H2,1H3,(H,24,27)
InChIKeyUGRNLKIKKXKYFO-UHFFFAOYSA-N
XLogP5.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide with MolForge

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Related Compounds

N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylhexanamide
CID 55328661
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-3-ylpropanamide
CID 31970051
2-[(2-chloroacetyl)-propylamino]-N-(2,5-dichlorophenyl)acetamide
CID 2452334
4-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbutanamide
CID 55864180
N'-[2-(2,5-dichloroanilino)-2-oxoethyl]-N,N'-dipropylbutanediamide
CID 56538621
N-(2,5-dichlorophenyl)-2-[[2-(2-methoxyethoxy)acetyl]-propylamino]acetamide
CID 78797414
3-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 32567705
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(4-hydroxyphenyl)-N-propylacetamide
CID 78806558
3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylpropanamide
CID 27807442
3-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylbenzamide
CID 7930247
N-(2,5-dichlorophenyl)-2-[propyl-[2-(trifluoromethylsulfanyl)acetyl]amino]acetamide
CID 55666998
N-(2,5-dichlorophenyl)-2-[[2-(3-fluorophenoxy)acetyl]-propylamino]acetamide
CID 2709227

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide (CID 52892082) is 3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide is CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)CCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide?
The InChIKey is UGRNLKIKKXKYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S/c1-2-11-26(13-19(27)24-17-12-14(22)7-8-15(17)23)21(28)10-9-20-25-16-5-3-4-6-18(16)29-20/h3-8,12H,2,9-11,13H2,1H3,(H,24,27).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide?
3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide has a molecular weight of 450.39 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylpropanamide is sourced from PubChem (CID 52892082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).