N'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide

C18H20ClN3O5S2 — CID 18561601

IUPACN'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H20ClN3O5S2/c19-14-6-4-13(5-7-14)11-20-17(23)18(24)21-12-15-22(8-2-9-27-15)29(25,26)16-3-1-10-28-16/h1,3-7,10,15H,2,8-9,11-12H2,(H,20,23)(H,21,24)
InChIKeyPXNUJROEAYVCHS-UHFFFAOYSA-N
MW457.96 g/mol
LogP1.57
Rot. Bonds6

About N'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide

N'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (PubChem CID 18561601) has the molecular formula C18H20ClN3O5S2 and a molecular weight of 457.96 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
PubChem CID18561601
Molecular FormulaC18H20ClN3O5S2
Molecular Weight457.96 g/mol
Exact Mass457.05
IUPAC NameN'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H20ClN3O5S2/c19-14-6-4-13(5-7-14)11-20-17(23)18(24)21-12-15-22(8-2-9-27-15)29(25,26)16-3-1-10-28-16/h1,3-7,10,15H,2,8-9,11-12H2,(H,20,23)(H,21,24)
InChIKeyPXNUJROEAYVCHS-UHFFFAOYSA-N
XLogP1.57
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 51.57
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-(2-chlorobenzyl)-1-(thiophen-2-ylsulfonyl)piperidine-4-carboxamide
CID 22427303
N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 4250425
N-[(2-Chlorophenyl)methyl]-2-(N-methylthiophene-2-sulfonamido)acetamide
CID 6619347
N-[(4-chlorophenyl)methyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 7012503
N1-benzyl-N2-((3-(thiophen-2-ylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 12006054
N-[2-(benzenesulfonyl)-2-(thiophen-2-yl)ethyl]-N'-[(2-chlorophenyl)methyl]ethanediamide
CID 16032066
N-(1-benzylpiperidin-4-yl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide
CID 16341401
N1-(4-methylbenzyl)-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18561600
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

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (CID 18561601) is N'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The InChIKey is PXNUJROEAYVCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S2/c19-14-6-4-13(5-7-14)11-20-17(23)18(24)21-12-15-22(8-2-9-27-15)29(25,26)16-3-1-10-28-16/h1,3-7,10,15H,2,8-9,11-12H2,(H,20,23)(H,21,24).
What are the key properties of N'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
N'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide has a molecular weight of 457.96 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chlorophenyl)methyl]-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is sourced from PubChem (CID 18561601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).