N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide

C23H20ClN3OS2 — CID 41117811

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(SCC(=O)N(Cc2cccnc2)c2nc3c(C)c(Cl)ccc3s2)cc1
InChIInChI=1S/C23H20ClN3OS2/c1-15-5-7-18(8-6-15)29-14-21(28)27(13-17-4-3-11-25-12-17)23-26-22-16(2)19(24)9-10-20(22)30-23/h3-12H,13-14H2,1-2H3
InChIKeyDONGZPQNZZKHIC-UHFFFAOYSA-N
MW454.02 g/mol
LogP6.29
Rot. Bonds6

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41117811) has the molecular formula C23H20ClN3OS2 and a molecular weight of 454.02 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
PubChem CID41117811
Molecular FormulaC23H20ClN3OS2
Molecular Weight454.02 g/mol
Exact Mass453.07
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(SCC(=O)N(Cc2cccnc2)c2nc3c(C)c(Cl)ccc3s2)cc1
InChIInChI=1S/C23H20ClN3OS2/c1-15-5-7-18(8-6-15)29-14-21(28)27(13-17-4-3-11-25-12-17)23-26-22-16(2)19(24)9-10-20(22)30-23/h3-12H,13-14H2,1-2H3
InChIKeyDONGZPQNZZKHIC-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

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41117798
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 18582530
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117720
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 43968032
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967951
2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117738
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 43967123
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966778
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)quinoxaline-2-carboxamide
CID 43967968
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41318933
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318810
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 16952611

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide (CID 41117811) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(5-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)c(Cl)ccc3s2)cc1.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is DONGZPQNZZKHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS2/c1-15-5-7-18(8-6-15)29-14-21(28)27(13-17-4-3-11-25-12-17)23-26-22-16(2)19(24)9-10-20(22)30-23/h3-12H,13-14H2,1-2H3.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
N-(5-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-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41117811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).