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

C25H19N3O3S — CID 4064819

IUPACN-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc1OC
InChIInChI=1S/C25H19N3O3S/c1-30-21-12-11-15(13-22(21)31-2)20-14-17(16-7-3-4-8-18(16)26-20)24(29)28-25-27-19-9-5-6-10-23(19)32-25/h3-14H,1-2H3,(H,27,28,29)
InChIKeyAQNITUOZPRWBTF-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.78
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 4064819) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
PubChem CID4064819
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc1OC
InChIInChI=1S/C25H19N3O3S/c1-30-21-12-11-15(13-22(21)31-2)20-14-17(16-7-3-4-8-18(16)26-20)24(29)28-25-27-19-9-5-6-10-23(19)32-25/h3-14H,1-2H3,(H,27,28,29)
InChIKeyAQNITUOZPRWBTF-UHFFFAOYSA-N
XLogP5.78
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 669445
N-(1,3-benzothiazol-2-yl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
CID 145965101
N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 786111
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-(3,4-dimethoxyphenyl)-4-quinolinecarboxamide
CID 1014141
N-(7-methyl[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3245690
n-(6-{[6,7-Bis(methyloxy)quinolin-4-yl]oxy}-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 11305951
N-(benzo[d]thiazol-2-yl)-2-((6,7-dimethoxyquinolin-4-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24960670
N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide
CID 44582237
4-(3,4-dimethoxyphenyl)-N-quinolin-2-yl-1,3-thiazol-2-amine
CID 51002785
N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 870942
2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 1261465
N-(4,6-difluorobenzo[d]thiazol-2-yl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide
CID 2159185

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide (CID 4064819) is N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is AQNITUOZPRWBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-30-21-12-11-15(13-22(21)31-2)20-14-17(16-7-3-4-8-18(16)26-20)24(29)28-25-27-19-9-5-6-10-23(19)32-25/h3-14H,1-2H3,(H,27,28,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 4064819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).