2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide

C22H18ClN3OS2 — CID 55889849

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CSCc1nc2ccccc2s1)N(Cc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3OS2/c23-16-8-10-18(11-9-16)26(13-17-5-3-4-12-24-17)22(27)15-28-14-21-25-19-6-1-2-7-20(19)29-21/h1-12H,13-15H2
InChIKeyULSAJFMOYTYARZ-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.81
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 55889849) has the molecular formula C22H18ClN3OS2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID55889849
Molecular FormulaC22H18ClN3OS2
Molecular Weight439.99 g/mol
Exact Mass439.06
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CSCc1nc2ccccc2s1)N(Cc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3OS2/c23-16-8-10-18(11-9-16)26(13-17-5-3-4-12-24-17)22(27)15-28-14-21-25-19-6-1-2-7-20(19)29-21/h1-12H,13-15H2
InChIKeyULSAJFMOYTYARZ-UHFFFAOYSA-N
XLogP5.81
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 55889080
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997
N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 41004764
N-(4-chlorophenyl)-2-(4-fluorophenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 55889469
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-cyclopropyl-N-(1-pyridin-2-ylethyl)acetamide
CID 55925045
N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 166407045
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide
CID 33499249
N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)thiophene-3-carboxamide
CID 43985949
N-(1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 18576672
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide
CID 55742857
2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41004700
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide
CID 41055560

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide (CID 55889849) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide is O=C(CSCc1nc2ccccc2s1)N(Cc1ccccn1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is ULSAJFMOYTYARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS2/c23-16-8-10-18(11-9-16)26(13-17-5-3-4-12-24-17)22(27)15-28-14-21-25-19-6-1-2-7-20(19)29-21/h1-12H,13-15H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 439.99 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 55889849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).