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

C25H17FN4O2S — CID 46328665

IUPACN-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide
SMILESCC(=O)Nc1nc2cc(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)ccc2s1
InChIInChI=1S/C25H17FN4O2S/c1-14(31)27-25-30-22-12-17(10-11-23(22)33-25)28-24(32)19-13-21(15-6-8-16(26)9-7-15)29-20-5-3-2-4-18(19)20/h2-13H,1H3,(H,28,32)(H,27,30,31)
InChIKeyCQBDHVUAJNKXAH-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.86
Rot. Bonds4

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

N-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide (PubChem CID 46328665) has the molecular formula C25H17FN4O2S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide
PubChem CID46328665
Molecular FormulaC25H17FN4O2S
Molecular Weight456.50 g/mol
Exact Mass456.11
IUPAC NameN-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide
SMILESCC(=O)Nc1nc2cc(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)ccc2s1
InChIInChI=1S/C25H17FN4O2S/c1-14(31)27-25-30-22-12-17(10-11-23(22)33-25)28-24(32)19-13-21(15-6-8-16(26)9-7-15)29-20-5-3-2-4-18(19)20/h2-13H,1H3,(H,28,32)(H,27,30,31)
InChIKeyCQBDHVUAJNKXAH-UHFFFAOYSA-N
XLogP5.86
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 3252476
N-(4-chlorophenyl)-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3131336
N-(4-acetamidophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4863526
N-(3,4-difluorophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 1012287
N-(2-acetamido-1,3-benzothiazol-5-yl)-2-methylbenzamide
CID 46328641
N-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]-2-phenylquinoline-4-carboxamide
CID 50765778
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylquinoline-4-carboxamide
CID 60557428
2-(4-fluorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]quinoline-4-carboxamide
CID 2439803
2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 2388075
2-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 2322249
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 4181016
N-(4-acetamido-3-chlorophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 25470751

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide?
The IUPAC name of N-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide (CID 46328665) is N-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide is CC(=O)Nc1nc2cc(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)ccc2s1.
What is the InChIKey of N-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide?
The InChIKey is CQBDHVUAJNKXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O2S/c1-14(31)27-25-30-22-12-17(10-11-23(22)33-25)28-24(32)19-13-21(15-6-8-16(26)9-7-15)29-20-5-3-2-4-18(19)20/h2-13H,1H3,(H,28,32)(H,27,30,31).
What are the key properties of N-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide?
N-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 46328665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).