N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide

C21H28Cl2N4O5S — CID 77224773

IUPACN-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide
SMILESCC1C(=O)N2C(CCN3CCS(=O)(=O)CC3)COCC2CN1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H28Cl2N4O5S/c1-14-20(28)27-16(4-5-25-6-8-33(30,31)9-7-25)12-32-13-17(27)11-26(14)21(29)24-15-2-3-18(22)19(23)10-15/h2-3,10,14,16-17H,4-9,11-13H2,1H3,(H,24,29)
InChIKeyWGMHZHASZKAATJ-UHFFFAOYSA-N
MW519.45 g/mol
LogP1.95
Rot. Bonds4

About N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide

N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide (PubChem CID 77224773) has the molecular formula C21H28Cl2N4O5S and a molecular weight of 519.45 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide
PubChem CID77224773
Molecular FormulaC21H28Cl2N4O5S
Molecular Weight519.45 g/mol
Exact Mass518.12
IUPAC NameN-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide
SMILESCC1C(=O)N2C(CCN3CCS(=O)(=O)CC3)COCC2CN1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H28Cl2N4O5S/c1-14-20(28)27-16(4-5-25-6-8-33(30,31)9-7-25)12-32-13-17(27)11-26(14)21(29)24-15-2-3-18(22)19(23)10-15/h2-3,10,14,16-17H,4-9,11-13H2,1H3,(H,24,29)
InChIKeyWGMHZHASZKAATJ-UHFFFAOYSA-N
XLogP1.95
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide with MolForge

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Related Compounds

N-(3,4-dichlorophenyl)-4-[2-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide
CID 75628384
(2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 44612134
[(2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]butyl] methyl carbonate
CID 143925489
(2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 58232093
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
(2R)-N-(3-chloro-4-fluorophenyl)-2-(2-morpholin-4-ylethyl)piperidine-1-carboxamide
CID 95715007
N-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 102785989
(2S,6S)-N-(3,4-dichlorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 726111
N-(3,4-dichlorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 17486899
N-(3,4-dichlorophenyl)-2-(2-oxopropyl)piperidine-1-carboxamide
CID 79537750
N-(3,4-dichlorophenyl)-2-(methylaminomethyl)piperidine-1-carboxamide
CID 63250141
[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate
CID 59149868

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide (CID 77224773) is N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide is CC1C(=O)N2C(CCN3CCS(=O)(=O)CC3)COCC2CN1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The InChIKey is WGMHZHASZKAATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N4O5S/c1-14-20(28)27-16(4-5-25-6-8-33(30,31)9-7-25)12-32-13-17(27)11-26(14)21(29)24-15-2-3-18(22)19(23)10-15/h2-3,10,14,16-17H,4-9,11-13H2,1H3,(H,24,29).
What are the key properties of N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide?
N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide has a molecular weight of 519.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide is sourced from PubChem (CID 77224773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).