N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide

C20H23N3O4S — CID 7584678

IUPACN'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide
SMILESO=C(NCCc1ccccc1)C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C20H23N3O4S/c24-19(21-13-12-16-6-2-1-3-7-16)20(25)22-17-8-10-18(11-9-17)23-14-4-5-15-28(23,26)27/h1-3,6-11H,4-5,12-15H2,(H,21,24)(H,22,25)
InChIKeyOREPUBRHKCCGEF-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.91
Rot. Bonds5

About N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide

N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide (PubChem CID 7584678) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide
PubChem CID7584678
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide
SMILESO=C(NCCc1ccccc1)C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C20H23N3O4S/c24-19(21-13-12-16-6-2-1-3-7-16)20(25)22-17-8-10-18(11-9-17)23-14-4-5-15-28(23,26)27/h1-3,6-11H,4-5,12-15H2,(H,21,24)(H,22,25)
InChIKeyOREPUBRHKCCGEF-UHFFFAOYSA-N
XLogP1.91
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylpropanamide
CID 7424224
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-phenylpropanamide
CID 7627477
N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 45494621
N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]oxamide
CID 71788718
benzyl N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate
CID 7627537
3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid
CID 98039511
4-benzamido-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 55535899
N-[2-(4-chlorophenyl)ethyl]-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108985822
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]butanamide
CID 7424208
2-(dimethylamino)-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-2-phenylacetamide
CID 110622860
2-(1,3-dioxoisoindol-2-yl)-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetamide
CID 7584600
(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 75488929

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide (CID 7584678) is N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide is O=C(NCCc1ccccc1)C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide?
The InChIKey is OREPUBRHKCCGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c24-19(21-13-12-16-6-2-1-3-7-16)20(25)22-17-8-10-18(11-9-17)23-14-4-5-15-28(23,26)27/h1-3,6-11H,4-5,12-15H2,(H,21,24)(H,22,25).
What are the key properties of N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide?
N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide has a molecular weight of 401.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 7584678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).