N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide

C20H27N3O7S — CID 42427999

IUPACN'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
SMILESO=C(NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCC1
InChIInChI=1S/C20H27N3O7S/c24-19(20(25)22-14-4-1-2-5-14)21-13-18-23(8-3-9-30-18)31(26,27)15-6-7-16-17(12-15)29-11-10-28-16/h6-7,12,14,18H,1-5,8-11,13H2,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyYDQABDBGKVSRJV-SFHVURJKSA-N
MW453.52 g/mol
LogP0.37
Rot. Bonds5

About N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide

N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 42427999) has the molecular formula C20H27N3O7S and a molecular weight of 453.52 g/mol. Its IUPAC name is N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID42427999
Molecular FormulaC20H27N3O7S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC NameN'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
SMILESO=C(NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCC1
InChIInChI=1S/C20H27N3O7S/c24-19(20(25)22-14-4-1-2-5-14)21-13-18-23(8-3-9-30-18)31(26,27)15-6-7-16-17(12-15)29-11-10-28-16/h6-7,12,14,18H,1-5,8-11,13H2,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyYDQABDBGKVSRJV-SFHVURJKSA-N
XLogP0.37
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide
CID 41130448
N'-cyclopentyl-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561570
N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 41130454
N-butyl-N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130467
N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130469
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 18562471
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-[[(2S)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-cyclohexyloxamide
CID 7032144
N'-cyclopropyl-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7032440
N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 42399417
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42427996
N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 18561420

Frequently Asked Questions

What is the IUPAC name of N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide (CID 42427999) is N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide is O=C(NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCC1.
What is the InChIKey of N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is YDQABDBGKVSRJV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O7S/c24-19(20(25)22-14-4-1-2-5-14)21-13-18-23(8-3-9-30-18)31(26,27)15-6-7-16-17(12-15)29-11-10-28-16/h6-7,12,14,18H,1-5,8-11,13H2,(H,21,24)(H,22,25)/t18-/m0/s1.
What are the key properties of N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide?
N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 453.52 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 42427999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).