N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide

C24H23N3OS2 — CID 41318848

IUPACN-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1cccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(SC)cc3)nc12
InChIInChI=1S/C24H23N3OS2/c1-3-19-7-4-8-21-23(19)26-24(30-21)27(16-18-6-5-13-25-15-18)22(28)14-17-9-11-20(29-2)12-10-17/h4-13,15H,3,14,16H2,1-2H3
InChIKeyBXFQAYKQBSPHQF-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.75
Rot. Bonds7

About N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide

N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41318848) has the molecular formula C24H23N3OS2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID41318848
Molecular FormulaC24H23N3OS2
Molecular Weight433.60 g/mol
Exact Mass433.13
IUPAC NameN-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1cccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(SC)cc3)nc12
InChIInChI=1S/C24H23N3OS2/c1-3-19-7-4-8-21-23(19)26-24(30-21)27(16-18-6-5-13-25-15-18)22(28)14-17-9-11-20(29-2)12-10-17/h4-13,15H,3,14,16H2,1-2H3
InChIKeyBXFQAYKQBSPHQF-UHFFFAOYSA-N
XLogP5.75
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318827
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319147
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319070
2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318829
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318836
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319026
2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 40700444
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319228
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16879649
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967313
N-benzyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)acetamide
CID 43990108
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-3-ylmethyl)acetamide
CID 16821548

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide (CID 41318848) is N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide is CCc1cccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(SC)cc3)nc12.
What is the InChIKey of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is BXFQAYKQBSPHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS2/c1-3-19-7-4-8-21-23(19)26-24(30-21)27(16-18-6-5-13-25-15-18)22(28)14-17-9-11-20(29-2)12-10-17/h4-13,15H,3,14,16H2,1-2H3.
What are the key properties of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 433.60 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41318848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).