2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide

C22H21N3O3S — CID 56535060

IUPAC2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide
SMILESCc1oc(-c2cccs2)nc1CC(=O)NCCCOc1cccc2cccnc12
InChIInChI=1S/C22H21N3O3S/c1-15-17(25-22(28-15)19-9-4-13-29-19)14-20(26)23-11-5-12-27-18-8-2-6-16-7-3-10-24-21(16)18/h2-4,6-10,13H,5,11-12,14H2,1H3,(H,23,26)
InChIKeyXCCMBLDAZQWQQC-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.39
Rot. Bonds8

About 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide

2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide (PubChem CID 56535060) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide
PubChem CID56535060
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide
SMILESCc1oc(-c2cccs2)nc1CC(=O)NCCCOc1cccc2cccnc12
InChIInChI=1S/C22H21N3O3S/c1-15-17(25-22(28-15)19-9-4-13-29-19)14-20(26)23-11-5-12-27-18-8-2-6-16-7-3-10-24-21(16)18/h2-4,6-10,13H,5,11-12,14H2,1H3,(H,23,26)
InChIKeyXCCMBLDAZQWQQC-UHFFFAOYSA-N
XLogP4.39
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide?
The IUPAC name of 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide (CID 56535060) is 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide.
What is the SMILES notation for 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide?
The canonical SMILES for 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide is Cc1oc(-c2cccs2)nc1CC(=O)NCCCOc1cccc2cccnc12.
What is the InChIKey of 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide?
The InChIKey is XCCMBLDAZQWQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-15-17(25-22(28-15)19-9-4-13-29-19)14-20(26)23-11-5-12-27-18-8-2-6-16-7-3-10-24-21(16)18/h2-4,6-10,13H,5,11-12,14H2,1H3,(H,23,26).
What are the key properties of 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide?
2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide has a molecular weight of 407.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(3-quinolin-8-yloxypropyl)acetamide is sourced from PubChem (CID 56535060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).