N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide

C20H25N3O7S2 — CID 41130705

IUPACN-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2cccs2)cc1OC
InChIInChI=1S/C20H25N3O7S2/c1-28-16-7-6-15(11-17(16)29-2)32(26,27)23-8-4-9-30-18(23)13-22-20(25)19(24)21-12-14-5-3-10-31-14/h3,5-7,10-11,18H,4,8-9,12-13H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyRFYYSBYTYRHHPL-SFHVURJKSA-N
MW483.57 g/mol
LogP0.94
Rot. Bonds8

About N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide

N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide (PubChem CID 41130705) has the molecular formula C20H25N3O7S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
PubChem CID41130705
Molecular FormulaC20H25N3O7S2
Molecular Weight483.57 g/mol
Exact Mass483.11
IUPAC NameN-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2cccs2)cc1OC
InChIInChI=1S/C20H25N3O7S2/c1-28-16-7-6-15(11-17(16)29-2)32(26,27)23-8-4-9-30-18(23)13-22-20(25)19(24)21-12-14-5-3-10-31-14/h3,5-7,10-11,18H,4,8-9,12-13H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyRFYYSBYTYRHHPL-SFHVURJKSA-N
XLogP0.94
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 16825640
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41130776
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 41106491
N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130680
N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 41130674
N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 16825546
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 16825643
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 18561446
N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
CID 7032451
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 93473012
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 16807564
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 16807567

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide (CID 41130705) is N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide is COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2cccs2)cc1OC.
What is the InChIKey of N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The InChIKey is RFYYSBYTYRHHPL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O7S2/c1-28-16-7-6-15(11-17(16)29-2)32(26,27)23-8-4-9-30-18(23)13-22-20(25)19(24)21-12-14-5-3-10-31-14/h3,5-7,10-11,18H,4,8-9,12-13H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1.
What are the key properties of N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide has a molecular weight of 483.57 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 41130705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).