N-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C24H28N4O5S — CID 12005840

IUPACN-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H28N4O5S/c1-17-7-9-19(10-8-17)34(31,32)28-13-4-14-33-22(28)16-27-24(30)23(29)25-12-11-18-15-26-21-6-3-2-5-20(18)21/h2-3,5-10,15,22,26H,4,11-14,16H2,1H3,(H,25,29)(H,27,30)
InChIKeyYIOKCFHYBLQBAG-UHFFFAOYSA-N
MW484.58 g/mol
LogP1.69
Rot. Bonds7

About N-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 12005840) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID12005840
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H28N4O5S/c1-17-7-9-19(10-8-17)34(31,32)28-13-4-14-33-22(28)16-27-24(30)23(29)25-12-11-18-15-26-21-6-3-2-5-20(18)21/h2-3,5-10,15,22,26H,4,11-14,16H2,1H3,(H,25,29)(H,27,30)
InChIKeyYIOKCFHYBLQBAG-UHFFFAOYSA-N
XLogP1.69
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.69
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-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 12005840) is N-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is YIOKCFHYBLQBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-17-7-9-19(10-8-17)34(31,32)28-13-4-14-33-22(28)16-27-24(30)23(29)25-12-11-18-15-26-21-6-3-2-5-20(18)21/h2-3,5-10,15,22,26H,4,11-14,16H2,1H3,(H,25,29)(H,27,30).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 484.58 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 12005840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).