N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide

C23H26N4O5S — CID 12005869

IUPACN'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H26N4O5S/c28-22(24-12-11-17-15-25-20-10-5-4-9-19(17)20)23(29)26-16-21-27(13-6-14-32-21)33(30,31)18-7-2-1-3-8-18/h1-5,7-10,15,21,25H,6,11-14,16H2,(H,24,28)(H,26,29)
InChIKeyJZHRAYBDRZJKMJ-UHFFFAOYSA-N
MW470.55 g/mol
LogP1.38
Rot. Bonds7

About N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide

N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide (PubChem CID 12005869) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
PubChem CID12005869
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC NameN'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H26N4O5S/c28-22(24-12-11-17-15-25-20-10-5-4-9-19(17)20)23(29)26-16-21-27(13-6-14-32-21)33(30,31)18-7-2-1-3-8-18/h1-5,7-10,15,21,25H,6,11-14,16H2,(H,24,28)(H,26,29)
InChIKeyJZHRAYBDRZJKMJ-UHFFFAOYSA-N
XLogP1.38
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?
The IUPAC name of N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide (CID 12005869) is N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide.
What is the SMILES notation for N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?
The canonical SMILES for N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide is O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?
The InChIKey is JZHRAYBDRZJKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c28-22(24-12-11-17-15-25-20-10-5-4-9-19(17)20)23(29)26-16-21-27(13-6-14-32-21)33(30,31)18-7-2-1-3-8-18/h1-5,7-10,15,21,25H,6,11-14,16H2,(H,24,28)(H,26,29).
What are the key properties of N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?
N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide has a molecular weight of 470.55 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide is sourced from PubChem (CID 12005869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).