N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C19H21N3O7S2 — CID 42428057

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C19H21N3O7S2/c23-18(20-10-13-4-5-14-15(9-13)29-12-28-14)19(24)21-11-16-22(6-2-7-27-16)31(25,26)17-3-1-8-30-17/h1,3-5,8-9,16H,2,6-7,10-12H2,(H,20,23)(H,21,24)/t16-/m1/s1
InChIKeyRSXDJYYUNLQMJP-MRXNPFEDSA-N
MW467.53 g/mol
LogP0.65
Rot. Bonds6

About N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 42428057) has the molecular formula C19H21N3O7S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID42428057
Molecular FormulaC19H21N3O7S2
Molecular Weight467.53 g/mol
Exact Mass467.08
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C19H21N3O7S2/c23-18(20-10-13-4-5-14-15(9-13)29-12-28-14)19(24)21-11-16-22(6-2-7-27-16)31(25,26)17-3-1-8-30-17/h1,3-5,8-9,16H,2,6-7,10-12H2,(H,20,23)(H,21,24)/t16-/m1/s1
InChIKeyRSXDJYYUNLQMJP-MRXNPFEDSA-N
XLogP0.65
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 50.65
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'-(pyridin-4-ylmethyl)-N-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41092850
N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
CID 18561608
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42427996
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42428038
N'-[(4-chlorophenyl)methyl]-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 40785461
N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 40785400
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140132
N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7197142
N-(2-morpholin-4-ylethyl)-N'-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 30469611
N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 42428002
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 18562471
N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 41130705

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 42428057) is N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is RSXDJYYUNLQMJP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21N3O7S2/c23-18(20-10-13-4-5-14-15(9-13)29-12-28-14)19(24)21-11-16-22(6-2-7-27-16)31(25,26)17-3-1-8-30-17/h1,3-5,8-9,16H,2,6-7,10-12H2,(H,20,23)(H,21,24)/t16-/m1/s1.
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 467.53 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 42428057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).