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

C29H18F2N4OS — CID 43966455

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
SMILESO=C(c1cc(-c2ccccc2)nc2ccccc12)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C29H18F2N4OS/c30-20-13-23(31)27-26(14-20)37-29(34-27)35(17-18-7-6-12-32-16-18)28(36)22-15-25(19-8-2-1-3-9-19)33-24-11-5-4-10-21(22)24/h1-16H,17H2
InChIKeyOOBIWJMHWAHQNM-UHFFFAOYSA-N
MW508.55 g/mol
LogP7.03
Rot. Bonds5

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide (PubChem CID 43966455) has the molecular formula C29H18F2N4OS and a molecular weight of 508.55 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
PubChem CID43966455
Molecular FormulaC29H18F2N4OS
Molecular Weight508.55 g/mol
Exact Mass508.12
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
SMILESO=C(c1cc(-c2ccccc2)nc2ccccc12)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C29H18F2N4OS/c30-20-13-23(31)27-26(14-20)37-29(34-27)35(17-18-7-6-12-32-16-18)28(36)22-15-25(19-8-2-1-3-9-19)33-24-11-5-4-10-21(22)24/h1-16H,17H2
InChIKeyOOBIWJMHWAHQNM-UHFFFAOYSA-N
XLogP7.03
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 18572652
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
CID 43966190
5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 43966816
4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996218
2,4-difluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966883
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110546
N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110559
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 41110601
N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 40983376
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41362900
4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 41364446
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 43965952

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide (CID 43966455) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide is O=C(c1cc(-c2ccccc2)nc2ccccc12)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?
The InChIKey is OOBIWJMHWAHQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F2N4OS/c30-20-13-23(31)27-26(14-20)37-29(34-27)35(17-18-7-6-12-32-16-18)28(36)22-15-25(19-8-2-1-3-9-19)33-24-11-5-4-10-21(22)24/h1-16H,17H2.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide is sourced from PubChem (CID 43966455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).