N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

C31H24N4OS — CID 43987870

IUPACN-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
SMILESCCc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1
InChIInChI=1S/C31H24N4OS/c1-2-21-15-16-27-29(18-21)37-31(34-27)35(20-23-12-8-9-17-32-23)30(36)25-19-28(22-10-4-3-5-11-22)33-26-14-7-6-13-24(25)26/h3-19H,2,20H2,1H3
InChIKeyODUFFAGOPHYKRK-UHFFFAOYSA-N
MW500.63 g/mol
LogP7.32
Rot. Bonds6

About N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide (PubChem CID 43987870) has the molecular formula C31H24N4OS and a molecular weight of 500.63 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
PubChem CID43987870
Molecular FormulaC31H24N4OS
Molecular Weight500.63 g/mol
Exact Mass500.17
IUPAC NameN-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
SMILESCCc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1
InChIInChI=1S/C31H24N4OS/c1-2-21-15-16-27-29(18-21)37-31(34-27)35(20-23-12-8-9-17-32-23)30(36)25-19-28(22-10-4-3-5-11-22)33-26-14-7-6-13-24(25)26/h3-19H,2,20H2,1H3
InChIKeyODUFFAGOPHYKRK-UHFFFAOYSA-N
XLogP7.32
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697581
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 43986794
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-2-ylmethyl)acetamide
CID 41055786
4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055745
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987002
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16879600
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519225
N-(1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40512387
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986716
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986172
2-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41047135
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43987021

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide?
The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide (CID 43987870) is N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide?
The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide is CCc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1.
What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide?
The InChIKey is ODUFFAGOPHYKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4OS/c1-2-21-15-16-27-29(18-21)37-31(34-27)35(20-23-12-8-9-17-32-23)30(36)25-19-28(22-10-4-3-5-11-22)33-26-14-7-6-13-24(25)26/h3-19H,2,20H2,1H3.
What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide?
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide is sourced from PubChem (CID 43987870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).