N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide

C21H22F2N4O2S — CID 112796676

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide
SMILESCCN(CC(=O)NCCc1nc2ccccc2s1)CC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C21H22F2N4O2S/c1-2-27(13-19(29)26-21-14(22)6-5-7-15(21)23)12-18(28)24-11-10-20-25-16-8-3-4-9-17(16)30-20/h3-9H,2,10-13H2,1H3,(H,24,28)(H,26,29)
InChIKeyAYXWVLSJQHSANX-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.19
Rot. Bonds9

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide (PubChem CID 112796676) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide
PubChem CID112796676
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide
SMILESCCN(CC(=O)NCCc1nc2ccccc2s1)CC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C21H22F2N4O2S/c1-2-27(13-19(29)26-21-14(22)6-5-7-15(21)23)12-18(28)24-11-10-20-25-16-8-3-4-9-17(16)30-20/h3-9H,2,10-13H2,1H3,(H,24,28)(H,26,29)
InChIKeyAYXWVLSJQHSANX-UHFFFAOYSA-N
XLogP3.19
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide with MolForge

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 18087782
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 78818801
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 18087619
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide
CID 86832012
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 17417504
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 9464682
3-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 32567705
N-(2,6-difluorophenyl)-2-[ethyl(2-hydroxyethyl)amino]acetamide
CID 60685460
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122100529
N-[2-(1,3-benzothiazol-2-yl)ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 46823876
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide (CID 112796676) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide is CCN(CC(=O)NCCc1nc2ccccc2s1)CC(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide?
The InChIKey is AYXWVLSJQHSANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-2-27(13-19(29)26-21-14(22)6-5-7-15(21)23)12-18(28)24-11-10-20-25-16-8-3-4-9-17(16)30-20/h3-9H,2,10-13H2,1H3,(H,24,28)(H,26,29).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide has a molecular weight of 432.50 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide is sourced from PubChem (CID 112796676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).