N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide

C25H39N3O5S — CID 46255303

IUPACN-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
SMILESCOc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN(CC(C)C)CC(C)C)c(C)o2)c1
InChIInChI=1S/C25H39N3O5S/c1-18(2)14-28(15-19(3)4)12-8-11-26-24(29)17-34(30,31)16-23-20(5)33-25(27-23)21-9-7-10-22(13-21)32-6/h7,9-10,13,18-19H,8,11-12,14-17H2,1-6H3,(H,26,29)
InChIKeyRCQOVHZKQJGEPV-UHFFFAOYSA-N
MW493.67 g/mol
LogP3.69
Rot. Bonds14

About N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide

N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide (PubChem CID 46255303) has the molecular formula C25H39N3O5S and a molecular weight of 493.67 g/mol. Its IUPAC name is N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
PubChem CID46255303
Molecular FormulaC25H39N3O5S
Molecular Weight493.67 g/mol
Exact Mass493.26
IUPAC NameN-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
SMILESCOc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN(CC(C)C)CC(C)C)c(C)o2)c1
InChIInChI=1S/C25H39N3O5S/c1-18(2)14-28(15-19(3)4)12-8-11-26-24(29)17-34(30,31)16-23-20(5)33-25(27-23)21-9-7-10-22(13-21)32-6/h7,9-10,13,18-19H,8,11-12,14-17H2,1-6H3,(H,26,29)
InChIKeyRCQOVHZKQJGEPV-UHFFFAOYSA-N
XLogP3.69
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[butyl(ethyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 3240512
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-methylphenyl)acetamide
CID 6622245
N-(4-fluoro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860754
N-(3-methylbutyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860648
ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate
CID 20860736
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20860717
6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one
CID 159314908
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 20860662
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 20860703
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 3244986
1-(2-ethyl-6-methylphenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 159626458
1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 147995538

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide?
The IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide (CID 46255303) is N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide.
What is the SMILES notation for N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide?
The canonical SMILES for N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide is COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN(CC(C)C)CC(C)C)c(C)o2)c1.
What is the InChIKey of N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide?
The InChIKey is RCQOVHZKQJGEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O5S/c1-18(2)14-28(15-19(3)4)12-8-11-26-24(29)17-34(30,31)16-23-20(5)33-25(27-23)21-9-7-10-22(13-21)32-6/h7,9-10,13,18-19H,8,11-12,14-17H2,1-6H3,(H,26,29).
What are the key properties of N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide?
N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide has a molecular weight of 493.67 g/mol, XLogP of 3.69, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide is sourced from PubChem (CID 46255303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).