N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide

C23H21N3O2S2 — CID 41319026

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc2nc(N(Cc3cccnc3)C(=O)Cc3ccc(SC)cc3)sc2c1
InChIInChI=1S/C23H21N3O2S2/c1-28-18-7-10-20-21(13-18)30-23(25-20)26(15-17-4-3-11-24-14-17)22(27)12-16-5-8-19(29-2)9-6-16/h3-11,13-14H,12,15H2,1-2H3
InChIKeyMCFCFYABMYNDFS-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.20
Rot. Bonds7

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41319026) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID41319026
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc2nc(N(Cc3cccnc3)C(=O)Cc3ccc(SC)cc3)sc2c1
InChIInChI=1S/C23H21N3O2S2/c1-28-18-7-10-20-21(13-18)30-23(25-20)26(15-17-4-3-11-24-14-17)22(27)12-16-5-8-19(29-2)9-6-16/h3-11,13-14H,12,15H2,1-2H3
InChIKeyMCFCFYABMYNDFS-UHFFFAOYSA-N
XLogP5.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319070
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(pyridin-3-ylmethyl)acetamide
CID 16849710
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319042
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319090
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 16813081
N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318961
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319065
2,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16849198
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319147
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966676
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318848
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318827

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide (CID 41319026) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide is COc1ccc2nc(N(Cc3cccnc3)C(=O)Cc3ccc(SC)cc3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is MCFCFYABMYNDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-28-18-7-10-20-21(13-18)30-23(25-20)26(15-17-4-3-11-24-14-17)22(27)12-16-5-8-19(29-2)9-6-16/h3-11,13-14H,12,15H2,1-2H3.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 435.57 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41319026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).