N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide

C23H21N3O2S — CID 46927583

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide
SMILESCOc1ccc2nc(NC(=O)Cc3ccc(-c4ccnc(C)c4)c(C)c3)sc2c1
InChIInChI=1S/C23H21N3O2S/c1-14-10-16(4-6-19(14)17-8-9-24-15(2)11-17)12-22(27)26-23-25-20-7-5-18(28-3)13-21(20)29-23/h4-11,13H,12H2,1-3H3,(H,25,26,27)
InChIKeyWNRFMOKUFGHZPV-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.16
Rot. Bonds5

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide (PubChem CID 46927583) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide
PubChem CID46927583
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide
SMILESCOc1ccc2nc(NC(=O)Cc3ccc(-c4ccnc(C)c4)c(C)c3)sc2c1
InChIInChI=1S/C23H21N3O2S/c1-14-10-16(4-6-19(14)17-8-9-24-15(2)11-17)12-22(27)26-23-25-20-7-5-18(28-3)13-21(20)29-23/h4-11,13H,12H2,1-3H3,(H,25,26,27)
InChIKeyWNRFMOKUFGHZPV-UHFFFAOYSA-N
XLogP5.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide (CID 46927583) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide is COc1ccc2nc(NC(=O)Cc3ccc(-c4ccnc(C)c4)c(C)c3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide?
The InChIKey is WNRFMOKUFGHZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-14-10-16(4-6-19(14)17-8-9-24-15(2)11-17)12-22(27)26-23-25-20-7-5-18(28-3)13-21(20)29-23/h4-11,13H,12H2,1-3H3,(H,25,26,27).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide has a molecular weight of 403.51 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide is sourced from PubChem (CID 46927583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).