N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide

C18H19F2N3O5S2 — CID 18562499

IUPACN-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESO=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C18H19F2N3O5S2/c19-12-4-5-14(20)15(9-12)30(26,27)23-6-2-7-28-16(23)11-22-18(25)17(24)21-10-13-3-1-8-29-13/h1,3-5,8-9,16H,2,6-7,10-11H2,(H,21,24)(H,22,25)
InChIKeyAJHXBZKFIWZAMX-UHFFFAOYSA-N
MW459.50 g/mol
LogP1.20
Rot. Bonds6

About N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide

N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide (PubChem CID 18562499) has the molecular formula C18H19F2N3O5S2 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
PubChem CID18562499
Molecular FormulaC18H19F2N3O5S2
Molecular Weight459.50 g/mol
Exact Mass459.07
IUPAC NameN-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESO=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C18H19F2N3O5S2/c19-12-4-5-14(20)15(9-12)30(26,27)23-6-2-7-28-16(23)11-22-18(25)17(24)21-10-13-3-1-8-29-13/h1,3-5,8-9,16H,2,6-7,10-11H2,(H,21,24)(H,22,25)
InChIKeyAJHXBZKFIWZAMX-UHFFFAOYSA-N
XLogP1.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide (CID 18562499) is N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide is O=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The InChIKey is AJHXBZKFIWZAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O5S2/c19-12-4-5-14(20)15(9-12)30(26,27)23-6-2-7-28-16(23)11-22-18(25)17(24)21-10-13-3-1-8-29-13/h1,3-5,8-9,16H,2,6-7,10-11H2,(H,21,24)(H,22,25).
What are the key properties of N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide has a molecular weight of 459.50 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 18562499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).