N-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine

C21H25N3O4S — CID 4825674

IUPACN-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCCCN(C)C)o2)cc1
InChIInChI=1S/C21H25N3O4S/c1-24(2)15-7-14-22-20-21(29(25,26)18-8-5-4-6-9-18)23-19(28-20)16-10-12-17(27-3)13-11-16/h4-6,8-13,22H,7,14-15H2,1-3H3
InChIKeyXULZJBLVDQLJBH-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.55
Rot. Bonds9

About N-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine

N-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 4825674) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID4825674
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCCCN(C)C)o2)cc1
InChIInChI=1S/C21H25N3O4S/c1-24(2)15-7-14-22-20-21(29(25,26)18-8-5-4-6-9-18)23-19(28-20)16-10-12-17(27-3)13-11-16/h4-6,8-13,22H,7,14-15H2,1-3H3
InChIKeyXULZJBLVDQLJBH-UHFFFAOYSA-N
XLogP3.55
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.55
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

4-(benzenesulfonyl)-N-ethyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
CID 18826955
4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine
CID 18825366
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine
CID 18825354
4-(benzenesulfonyl)-2-(4-bromophenyl)-N-butyl-1,3-oxazol-5-amine
CID 18825792
4-(4-chlorophenyl)sulfonyl-2-(4-methoxyphenyl)-N-(3-methoxypropyl)-1,3-oxazol-5-amine
CID 18827102
N-[4-(4-bromophenyl)sulfonyl-2-(2-chlorophenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
CID 18826694
N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
CID 2219681
N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
CID 18825155
N-benzyl-2-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890238
N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890276
4-(benzenesulfonyl)-N-ethyl-2-phenyl-1,3-oxazol-5-amine
CID 2219638
4-(benzenesulfonyl)-N-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
CID 18826989

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine (CID 4825674) is N-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine is COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCCCN(C)C)o2)cc1.
What is the InChIKey of N-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is XULZJBLVDQLJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-24(2)15-7-14-22-20-21(29(25,26)18-8-5-4-6-9-18)23-19(28-20)16-10-12-17(27-3)13-11-16/h4-6,8-13,22H,7,14-15H2,1-3H3.
What are the key properties of N-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 415.52 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzenesulfonyl)-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 4825674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).