N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide

C20H30N4O5S — CID 51973291

IUPACN'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
SMILESCCN1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(OC)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C20H30N4O5S/c1-3-23-10-6-7-16(23)14-21-19(25)20(26)22-15-8-9-18(29-2)17(13-15)24-11-4-5-12-30(24,27)28/h8-9,13,16H,3-7,10-12,14H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyLVQZNTKFSDVMLO-INIZCTEOSA-N
MW438.55 g/mol
LogP1.16
Rot. Bonds6

About N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide

N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 51973291) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
PubChem CID51973291
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC NameN'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
SMILESCCN1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(OC)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C20H30N4O5S/c1-3-23-10-6-7-16(23)14-21-19(25)20(26)22-15-8-9-18(29-2)17(13-15)24-11-4-5-12-30(24,27)28/h8-9,13,16H,3-7,10-12,14H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyLVQZNTKFSDVMLO-INIZCTEOSA-N
XLogP1.16
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide
CID 45492358
2-cyclopentyl-N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]propanamide
CID 110353572
N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-(4-hydroxyphenyl)oxamide
CID 45495161
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N'-(2-methoxyphenyl)oxamide
CID 2206007
N'-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-N-(2-hydroxypropyl)oxamide
CID 75269759
N'-(4-ethoxyphenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 7255910
N'-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]oxamide
CID 3156748
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide
CID 124652070
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N'-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxamide
CID 51971279
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 124568286
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 71706179
2-cyclopropyl-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]propanamide
CID 110622906

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide (CID 51973291) is N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide is CCN1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(OC)c(N2CCCCS2(=O)=O)c1.
What is the InChIKey of N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is LVQZNTKFSDVMLO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-3-23-10-6-7-16(23)14-21-19(25)20(26)22-15-8-9-18(29-2)17(13-15)24-11-4-5-12-30(24,27)28/h8-9,13,16H,3-7,10-12,14H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1.
What are the key properties of N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide?
N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 438.55 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 51973291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).