N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide

C25H21ClN4O2S — CID 144620837

IUPACN-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2cnc3ccccc3n2)c1)c1ccc(N2CCCCS2=O)cc1
InChIInChI=1S/C25H21ClN4O2S/c26-21-12-9-18(15-20(21)24-16-27-22-5-1-2-6-23(22)29-24)28-25(31)17-7-10-19(11-8-17)30-13-3-4-14-33(30)32/h1-2,5-12,15-16H,3-4,13-14H2,(H,28,31)
InChIKeyPSLVICAFKWXAOY-UHFFFAOYSA-N
MW476.99 g/mol
LogP5.47
Rot. Bonds4

About N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide

N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide (PubChem CID 144620837) has the molecular formula C25H21ClN4O2S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide
PubChem CID144620837
Molecular FormulaC25H21ClN4O2S
Molecular Weight476.99 g/mol
Exact Mass476.11
IUPAC NameN-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2cnc3ccccc3n2)c1)c1ccc(N2CCCCS2=O)cc1
InChIInChI=1S/C25H21ClN4O2S/c26-21-12-9-18(15-20(21)24-16-27-22-5-1-2-6-23(22)29-24)28-25(31)17-7-10-19(11-8-17)30-13-3-4-14-33(30)32/h1-2,5-12,15-16H,3-4,13-14H2,(H,28,31)
InChIKeyPSLVICAFKWXAOY-UHFFFAOYSA-N
XLogP5.47
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1-oxothiazinan-2-yl)benzamide
CID 144621872
N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]-4-(1-oxothiazinan-2-yl)benzamide;propane
CID 144621048
2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621410
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine
CID 144621315
N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621769
[2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium
CID 163491843
N-(4-chloro-3-quinoxalin-2-ylphenyl)-6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carboxamide
CID 59826576
N-(4-chloro-3-quinoxalin-2-ylphenyl)-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 59826586
2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90023188
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(2-methoxyethylsulfamoyl)benzamide
CID 59826546
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 59826588
N-(3-benzamido-4-chlorophenyl)-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621473

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide?
The IUPAC name of N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide (CID 144620837) is N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide.
What is the SMILES notation for N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide?
The canonical SMILES for N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2cnc3ccccc3n2)c1)c1ccc(N2CCCCS2=O)cc1.
What is the InChIKey of N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide?
The InChIKey is PSLVICAFKWXAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2S/c26-21-12-9-18(15-20(21)24-16-27-22-5-1-2-6-23(22)29-24)28-25(31)17-7-10-19(11-8-17)30-13-3-4-14-33(30)32/h1-2,5-12,15-16H,3-4,13-14H2,(H,28,31).
What are the key properties of N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide?
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide has a molecular weight of 476.99 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide is sourced from PubChem (CID 144620837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).