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

C17H20N4O5S2 — CID 18561607

IUPACN'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESO=C(NCc1cccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C17H20N4O5S2/c22-16(19-11-13-4-1-6-18-10-13)17(23)20-12-14-21(7-3-8-26-14)28(24,25)15-5-2-9-27-15/h1-2,4-6,9-10,14H,3,7-8,11-12H2,(H,19,22)(H,20,23)
InChIKeyPQBZWJGVNIBBRI-UHFFFAOYSA-N
MW424.50 g/mol
LogP0.31
Rot. Bonds6

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

N'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (PubChem CID 18561607) has the molecular formula C17H20N4O5S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
PubChem CID18561607
Molecular FormulaC17H20N4O5S2
Molecular Weight424.50 g/mol
Exact Mass424.09
IUPAC NameN'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
SMILESO=C(NCc1cccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C17H20N4O5S2/c22-16(19-11-13-4-1-6-18-10-13)17(23)20-12-14-21(7-3-8-26-14)28(24,25)15-5-2-9-27-15/h1-2,4-6,9-10,14H,3,7-8,11-12H2,(H,19,22)(H,20,23)
InChIKeyPQBZWJGVNIBBRI-UHFFFAOYSA-N
XLogP0.31
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The IUPAC name of N'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide (CID 18561607) is N'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide.
What is the SMILES notation for N'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The canonical SMILES for N'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is O=C(NCc1cccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
The InChIKey is PQBZWJGVNIBBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S2/c22-16(19-11-13-4-1-6-18-10-13)17(23)20-12-14-21(7-3-8-26-14)28(24,25)15-5-2-9-27-15/h1-2,4-6,9-10,14H,3,7-8,11-12H2,(H,19,22)(H,20,23).
What are the key properties of N'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide?
N'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide has a molecular weight of 424.50 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(pyridin-3-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide is sourced from PubChem (CID 18561607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).