ethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide

C23H23N3O2S — CID 171537294

IUPACethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide
SMILESCC.Cc1nc2cc(Oc3ccnc(-c4ccc(C(N)=O)c(C)c4)c3)ccc2s1
InChIInChI=1S/C21H17N3O2S.C2H6/c1-12-9-14(3-5-17(12)21(22)25)18-10-16(7-8-23-18)26-15-4-6-20-19(11-15)24-13(2)27-20;1-2/h3-11H,1-2H3,(H2,22,25);1-2H3
InChIKeyOYSLZNDQXRVOKC-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.89
Rot. Bonds4

About ethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide

ethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide (PubChem CID 171537294) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide.

Molecular Properties

Compound Nameethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide
PubChem CID171537294
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Nameethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide
SMILESCC.Cc1nc2cc(Oc3ccnc(-c4ccc(C(N)=O)c(C)c4)c3)ccc2s1
InChIInChI=1S/C21H17N3O2S.C2H6/c1-12-9-14(3-5-17(12)21(22)25)18-10-16(7-8-23-18)26-15-4-6-20-19(11-15)24-13(2)27-20;1-2/h3-11H,1-2H3,(H2,22,25);1-2H3
InChIKeyOYSLZNDQXRVOKC-UHFFFAOYSA-N
XLogP5.89
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide?
The IUPAC name of ethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide (CID 171537294) is ethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide.
What is the SMILES notation for ethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide?
The canonical SMILES for ethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide is CC.Cc1nc2cc(Oc3ccnc(-c4ccc(C(N)=O)c(C)c4)c3)ccc2s1.
What is the InChIKey of ethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide?
The InChIKey is OYSLZNDQXRVOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S.C2H6/c1-12-9-14(3-5-17(12)21(22)25)18-10-16(7-8-23-18)26-15-4-6-20-19(11-15)24-13(2)27-20;1-2/h3-11H,1-2H3,(H2,22,25);1-2H3.
What are the key properties of ethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide?
ethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide has a molecular weight of 405.52 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-pyridinyl]benzamide is sourced from PubChem (CID 171537294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).