N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

C26H21N3O4S — CID 2387640

IUPACN-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C26H21N3O4S/c1-31-21-12-15(13-22(32-2)24(21)33-3)20-14-17(16-8-4-5-9-18(16)27-20)25(30)29-26-28-19-10-6-7-11-23(19)34-26/h4-14H,1-3H3,(H,28,29,30)
InChIKeyXAKPVKZMNORCAP-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.79
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 2387640) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
PubChem CID2387640
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C26H21N3O4S/c1-31-21-12-15(13-22(32-2)24(21)33-3)20-14-17(16-8-4-5-9-18(16)27-20)25(30)29-26-28-19-10-6-7-11-23(19)34-26/h4-14H,1-3H3,(H,28,29,30)
InChIKeyXAKPVKZMNORCAP-UHFFFAOYSA-N
XLogP5.79
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (CID 2387640) is N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is COc1cc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is XAKPVKZMNORCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-31-21-12-15(13-22(32-2)24(21)33-3)20-14-17(16-8-4-5-9-18(16)27-20)25(30)29-26-28-19-10-6-7-11-23(19)34-26/h4-14H,1-3H3,(H,28,29,30).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 2387640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).