2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

C26H21N3O3S — CID 1261465

IUPAC2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4c(C)cccc4s3)c3ccccc3n2)cc1OC
InChIInChI=1S/C26H21N3O3S/c1-15-7-6-10-23-24(15)28-26(33-23)29-25(30)18-14-20(27-19-9-5-4-8-17(18)19)16-11-12-21(31-2)22(13-16)32-3/h4-14H,1-3H3,(H,28,29,30)
InChIKeyVWOSKSRHKTZADM-UHFFFAOYSA-N
MW455.54 g/mol
LogP6.09
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (PubChem CID 1261465) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
PubChem CID1261465
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4c(C)cccc4s3)c3ccccc3n2)cc1OC
InChIInChI=1S/C26H21N3O3S/c1-15-7-6-10-23-24(15)28-26(33-23)29-25(30)18-14-20(27-19-9-5-4-8-17(18)19)16-11-12-21(31-2)22(13-16)32-3/h4-14H,1-3H3,(H,28,29,30)
InChIKeyVWOSKSRHKTZADM-UHFFFAOYSA-N
XLogP6.09
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (CID 1261465) is 2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nc4c(C)cccc4s3)c3ccccc3n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The InChIKey is VWOSKSRHKTZADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-15-7-6-10-23-24(15)28-26(33-23)29-25(30)18-14-20(27-19-9-5-4-8-17(18)19)16-11-12-21(31-2)22(13-16)32-3/h4-14H,1-3H3,(H,28,29,30).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 1261465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).