N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide

C24H23N3O2S2 — CID 41319228

IUPACN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)Cc3ccc(SC)cc3)nc12
InChIInChI=1S/C24H23N3O2S2/c1-16-6-11-20(29-2)22-23(16)31-24(26-22)27(15-18-5-4-12-25-14-18)21(28)13-17-7-9-19(30-3)10-8-17/h4-12,14H,13,15H2,1-3H3
InChIKeyBIARQWLRBFJNNR-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.51
Rot. Bonds7

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41319228) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID41319228
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)Cc3ccc(SC)cc3)nc12
InChIInChI=1S/C24H23N3O2S2/c1-16-6-11-20(29-2)22-23(16)31-24(26-22)27(15-18-5-4-12-25-14-18)21(28)13-17-7-9-19(30-3)10-8-17/h4-12,14H,13,15H2,1-3H3
InChIKeyBIARQWLRBFJNNR-UHFFFAOYSA-N
XLogP5.51
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41362905
2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41340941
4-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508358
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318827
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319211
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 43967882
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319147
3,5-dimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996027
5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 18572630
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319026
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967888
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318848

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide (CID 41319228) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)Cc3ccc(SC)cc3)nc12.
What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is BIARQWLRBFJNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-16-6-11-20(29-2)22-23(16)31-24(26-22)27(15-18-5-4-12-25-14-18)21(28)13-17-7-9-19(30-3)10-8-17/h4-12,14H,13,15H2,1-3H3.
What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 449.60 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41319228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).