N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide

C18H21N3O5S2 — CID 4250425

IUPACN-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESO=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21N3O5S2/c22-17(19-12-14-6-4-11-27-14)18(23)20-13-16-21(9-5-10-26-16)28(24,25)15-7-2-1-3-8-15/h1-4,6-8,11,16H,5,9-10,12-13H2,(H,19,22)(H,20,23)
InChIKeySGXGRHWKZKPPPK-UHFFFAOYSA-N
MW423.52 g/mol
LogP0.92
Rot. Bonds6

About N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide

N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide (PubChem CID 4250425) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
PubChem CID4250425
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC NameN-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESO=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21N3O5S2/c22-17(19-12-14-6-4-11-27-14)18(23)20-13-16-21(9-5-10-26-16)28(24,25)15-7-2-1-3-8-15/h1-4,6-8,11,16H,5,9-10,12-13H2,(H,19,22)(H,20,23)
InChIKeySGXGRHWKZKPPPK-UHFFFAOYSA-N
XLogP0.92
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.92
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'-(thiophen-2-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
CID 4156821
N-(1-morpholino-1-(thiophen-2-yl)propan-2-yl)benzenesulfonamide
CID 6710473
N1-benzyl-N2-((3-(thiophen-2-ylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 12006054
N1-phenethyl-N2-((3-(thiophen-2-ylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 18561490
N1-(4-methylbenzyl)-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18561600
N1-(4-chlorobenzyl)-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18561601
N1-(4-fluorobenzyl)-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18561603
N1-phenethyl-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18561610
N1-(2-fluorobenzyl)-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18562515
N1-(2-methylbenzyl)-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18562517
2-(2-fluorophenyl)sulfanyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
CID 4787838
2-[(4-fluorophenyl)sulfonylamino]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3207057

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide (CID 4250425) is N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide is O=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The InChIKey is SGXGRHWKZKPPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c22-17(19-12-14-6-4-11-27-14)18(23)20-13-16-21(9-5-10-26-16)28(24,25)15-7-2-1-3-8-15/h1-4,6-8,11,16H,5,9-10,12-13H2,(H,19,22)(H,20,23).
What are the key properties of N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide has a molecular weight of 423.52 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 4250425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).