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

C23H27N3O4S — CID 4825643

IUPAC4-(benzenesulfonyl)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine
SMILESCc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(NCCCN2CCOCC2)o1
InChIInChI=1S/C23H27N3O4S/c1-18-8-5-6-11-20(18)21-25-23(31(27,28)19-9-3-2-4-10-19)22(30-21)24-12-7-13-26-14-16-29-17-15-26/h2-6,8-11,24H,7,12-17H2,1H3
InChIKeyGGMGARHLMBRGDB-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.62
Rot. Bonds8

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

4-(benzenesulfonyl)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine (PubChem CID 4825643) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine
PubChem CID4825643
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name4-(benzenesulfonyl)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine
SMILESCc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(NCCCN2CCOCC2)o1
InChIInChI=1S/C23H27N3O4S/c1-18-8-5-6-11-20(18)21-25-23(31(27,28)19-9-3-2-4-10-19)22(30-21)24-12-7-13-26-14-16-29-17-15-26/h2-6,8-11,24H,7,12-17H2,1H3
InChIKeyGGMGARHLMBRGDB-UHFFFAOYSA-N
XLogP3.62
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.62
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)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(benzenesulfonyl)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine (CID 4825643) is 4-(benzenesulfonyl)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(benzenesulfonyl)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(benzenesulfonyl)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine is Cc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(NCCCN2CCOCC2)o1.
What is the InChIKey of 4-(benzenesulfonyl)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine?
The InChIKey is GGMGARHLMBRGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-18-8-5-6-11-20(18)21-25-23(31(27,28)19-9-3-2-4-10-19)22(30-21)24-12-7-13-26-14-16-29-17-15-26/h2-6,8-11,24H,7,12-17H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine?
4-(benzenesulfonyl)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine has a molecular weight of 441.55 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-(2-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 4825643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).