N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide

C23H20ClN3OS2 — CID 41117798

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(SCC(=O)N(Cc2cccnc2)c2nc3c(C)ccc(Cl)c3s2)cc1
InChIInChI=1S/C23H20ClN3OS2/c1-15-5-8-18(9-6-15)29-14-20(28)27(13-17-4-3-11-25-12-17)23-26-21-16(2)7-10-19(24)22(21)30-23/h3-12H,13-14H2,1-2H3
InChIKeyAASYBPJQYAEOMD-UHFFFAOYSA-N
MW454.02 g/mol
LogP6.29
Rot. Bonds6

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41117798) has the molecular formula C23H20ClN3OS2 and a molecular weight of 454.02 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
PubChem CID41117798
Molecular FormulaC23H20ClN3OS2
Molecular Weight454.02 g/mol
Exact Mass453.07
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(SCC(=O)N(Cc2cccnc2)c2nc3c(C)ccc(Cl)c3s2)cc1
InChIInChI=1S/C23H20ClN3OS2/c1-15-5-8-18(9-6-15)29-14-20(28)27(13-17-4-3-11-25-12-17)23-26-21-16(2)7-10-19(24)22(21)30-23/h3-12H,13-14H2,1-2H3
InChIKeyAASYBPJQYAEOMD-UHFFFAOYSA-N
XLogP6.29
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.02
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41117811
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117720
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 41117785
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 43968032
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967915
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966663
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 18582530
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 16952609
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319173
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117768
2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117738
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
CID 41319240

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide (CID 41117798) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide is Cc1ccc(SCC(=O)N(Cc2cccnc2)c2nc3c(C)ccc(Cl)c3s2)cc1.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is AASYBPJQYAEOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS2/c1-15-5-8-18(9-6-15)29-14-20(28)27(13-17-4-3-11-25-12-17)23-26-21-16(2)7-10-19(24)22(21)30-23/h3-12H,13-14H2,1-2H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 454.02 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41117798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).