N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C20H27N5O5S — CID 12005797

IUPACN-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C20H27N5O5S/c1-16-4-6-17(7-5-16)31(28,29)25-11-3-13-30-18(25)14-23-20(27)19(26)22-8-2-10-24-12-9-21-15-24/h4-7,9,12,15,18H,2-3,8,10-11,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeySZOQSTVDRCSOHR-UHFFFAOYSA-N
MW449.53 g/mol
LogP0.25
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 12005797) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID12005797
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC NameN-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C20H27N5O5S/c1-16-4-6-17(7-5-16)31(28,29)25-11-3-13-30-18(25)14-23-20(27)19(26)22-8-2-10-24-12-9-21-15-24/h4-7,9,12,15,18H,2-3,8,10-11,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeySZOQSTVDRCSOHR-UHFFFAOYSA-N
XLogP0.25
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 12005797) is N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is SZOQSTVDRCSOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-16-4-6-17(7-5-16)31(28,29)25-11-3-13-30-18(25)14-23-20(27)19(26)22-8-2-10-24-12-9-21-15-24/h4-7,9,12,15,18H,2-3,8,10-11,13-14H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 449.53 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 12005797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).