N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide

C21H20N2O2S2 — CID 46421732

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide
SMILESCC(c1cc2ccccc2o1)N(C)C(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C21H20N2O2S2/c1-14(18-11-15-7-3-5-9-17(15)25-18)23(2)21(24)13-26-12-20-22-16-8-4-6-10-19(16)27-20/h3-11,14H,12-13H2,1-2H3
InChIKeyJPANYGFNFDEXOE-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.50
Rot. Bonds6

About N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide

N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide (PubChem CID 46421732) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide
PubChem CID46421732
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide
SMILESCC(c1cc2ccccc2o1)N(C)C(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C21H20N2O2S2/c1-14(18-11-15-7-3-5-9-17(15)25-18)23(2)21(24)13-26-12-20-22-16-8-4-6-10-19(16)27-20/h3-11,14H,12-13H2,1-2H3
InChIKeyJPANYGFNFDEXOE-UHFFFAOYSA-N
XLogP5.50
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methylacetamide
CID 46551149
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide
CID 55742857
3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049773
N-[1-(1-benzofuran-2-yl)ethyl]-4-chloro-N-methylbutanamide
CID 55204447
N-[1-(1-benzofuran-2-yl)ethyl]-2-(2-ethylbenzimidazol-1-yl)-N-methylacetamide
CID 46551114
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
CID 55587219
N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 46551064
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-cyclopropyl-N-(1-pyridin-2-ylethyl)acetamide
CID 55925045
2-[1-(1-benzofuran-2-yl)ethylamino]-N-(1,3-benzothiazol-2-yl)-N-ethylacetamide
CID 112801563
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(dimethylsulfamoyl)-N-methylpropanamide
CID 97251479

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide (CID 46421732) is N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide is CC(c1cc2ccccc2o1)N(C)C(=O)CSCc1nc2ccccc2s1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide?
The InChIKey is JPANYGFNFDEXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-14(18-11-15-7-3-5-9-17(15)25-18)23(2)21(24)13-26-12-20-22-16-8-4-6-10-19(16)27-20/h3-11,14H,12-13H2,1-2H3.
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide?
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide has a molecular weight of 396.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 46421732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).