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

C24H23N3OS2 — CID 41319147

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCSc1ccc(CC(=O)N(Cc2cccnc2)c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C24H23N3OS2/c1-16-11-17(2)23-21(12-16)30-24(26-23)27(15-19-5-4-10-25-14-19)22(28)13-18-6-8-20(29-3)9-7-18/h4-12,14H,13,15H2,1-3H3
InChIKeyVJBZHQCSXSXBLX-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.81
Rot. Bonds6

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

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41319147) has the molecular formula C24H23N3OS2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID41319147
Molecular FormulaC24H23N3OS2
Molecular Weight433.60 g/mol
Exact Mass433.13
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCSc1ccc(CC(=O)N(Cc2cccnc2)c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C24H23N3OS2/c1-16-11-17(2)23-21(12-16)30-24(26-23)27(15-19-5-4-10-25-14-19)22(28)13-18-6-8-20(29-3)9-7-18/h4-12,14H,13,15H2,1-3H3
InChIKeyVJBZHQCSXSXBLX-UHFFFAOYSA-N
XLogP5.81
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.81
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-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318848
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319131
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319070
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508337
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508327
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319228
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319026
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462340
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319145
4-tert-butyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995908
2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995860

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide (CID 41319147) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide is CSc1ccc(CC(=O)N(Cc2cccnc2)c2nc3c(C)cc(C)cc3s2)cc1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is VJBZHQCSXSXBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS2/c1-16-11-17(2)23-21(12-16)30-24(26-23)27(15-19-5-4-10-25-14-19)22(28)13-18-6-8-20(29-3)9-7-18/h4-12,14H,13,15H2,1-3H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 433.60 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41319147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).