2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide

C22H19N3O2S2 — CID 33499249

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide
SMILESO=C(CSCc1nc2ccccc2s1)Nc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C22H19N3O2S2/c26-21(14-28-15-22-25-19-9-1-2-10-20(19)29-22)24-16-7-5-8-18(12-16)27-13-17-6-3-4-11-23-17/h1-12H,13-15H2,(H,24,26)
InChIKeyUUCKSKKMVYEBQA-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.14
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide (PubChem CID 33499249) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide
PubChem CID33499249
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide
SMILESO=C(CSCc1nc2ccccc2s1)Nc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C22H19N3O2S2/c26-21(14-28-15-22-25-19-9-1-2-10-20(19)29-22)24-16-7-5-8-18(12-16)27-13-17-6-3-4-11-23-17/h1-12H,13-15H2,(H,24,26)
InChIKeyUUCKSKKMVYEBQA-UHFFFAOYSA-N
XLogP5.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 55825043
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
5-(1,3-benzothiazol-2-yl)-N-[3-(pyridin-2-ylmethoxy)phenyl]furan-2-carboxamide
CID 46461021
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide
CID 33499201
3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide
CID 55902120
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 8883135
N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55901194
3-methyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 38669121
N-[3-oxo-1-phenyl-3-[3-(pyridin-2-ylmethoxy)anilino]propyl]benzamide
CID 46460902
(2S)-2-hydroxy-2-phenyl-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide
CID 75514519
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 9439212
2-cyclohexyl-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide
CID 38671683

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide (CID 33499249) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide is O=C(CSCc1nc2ccccc2s1)Nc1cccc(OCc2ccccn2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide?
The InChIKey is UUCKSKKMVYEBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c26-21(14-28-15-22-25-19-9-1-2-10-20(19)29-22)24-16-7-5-8-18(12-16)27-13-17-6-3-4-11-23-17/h1-12H,13-15H2,(H,24,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide has a molecular weight of 421.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide is sourced from PubChem (CID 33499249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).