4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine

C22H22N4O3S — CID 18825538

IUPAC4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine
SMILESCc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(NCCCn2ccnc2)o1
InChIInChI=1S/C22H22N4O3S/c1-17-8-5-6-11-19(17)20-25-22(30(27,28)18-9-3-2-4-10-18)21(29-20)24-12-7-14-26-15-13-23-16-26/h2-6,8-11,13,15-16,24H,7,12,14H2,1H3
InChIKeyABIXXUYHIWJBDO-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.18
Rot. Bonds8

About 4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine

4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine (PubChem CID 18825538) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine
PubChem CID18825538
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine
SMILESCc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(NCCCn2ccnc2)o1
InChIInChI=1S/C22H22N4O3S/c1-17-8-5-6-11-19(17)20-25-22(30(27,28)18-9-3-2-4-10-18)21(29-20)24-12-7-14-26-15-13-23-16-26/h2-6,8-11,13,15-16,24H,7,12,14H2,1H3
InChIKeyABIXXUYHIWJBDO-UHFFFAOYSA-N
XLogP4.18
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine (CID 18825538) is 4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine is Cc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(NCCCn2ccnc2)o1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine?
The InChIKey is ABIXXUYHIWJBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-17-8-5-6-11-19(17)20-25-22(30(27,28)18-9-3-2-4-10-18)21(29-20)24-12-7-14-26-15-13-23-16-26/h2-6,8-11,13,15-16,24H,7,12,14H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine?
4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine has a molecular weight of 422.51 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 18825538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).