3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide

C24H28N4O2S — CID 55679474

IUPAC3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide
SMILESCC(C)(C)c1noc(CCC(=O)NCCCN2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C24H28N4O2S/c1-24(2,3)23-26-22(30-27-23)14-13-21(29)25-15-8-16-28-17-9-4-6-11-19(17)31-20-12-7-5-10-18(20)28/h4-7,9-12H,8,13-16H2,1-3H3,(H,25,29)
InChIKeyILWGVRVBNYOHSQ-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.11
Rot. Bonds7

About 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide (PubChem CID 55679474) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide
PubChem CID55679474
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide
SMILESCC(C)(C)c1noc(CCC(=O)NCCCN2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C24H28N4O2S/c1-24(2,3)23-26-22(30-27-23)14-13-21(29)25-15-8-16-28-17-9-4-6-11-19(17)31-20-12-7-5-10-18(20)28/h4-7,9-12H,8,13-16H2,1-3H3,(H,25,29)
InChIKeyILWGVRVBNYOHSQ-UHFFFAOYSA-N
XLogP5.11
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(benzenesulfonamido)ethyl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanamide
CID 78869966
N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
CID 55691060
N-[3-(4-bromoanilino)-3-oxopropyl]-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanamide
CID 55952741
N-(3-imidazol-1-ylpropyl)-3-phenothiazin-10-ylpropanamide
CID 35513225
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(5-sulfamoylthiophen-2-yl)methyl]propanamide
CID 55678586
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-naphthalen-2-ylpropanamide
CID 39887942
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46440233
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 38585723
2-methyl-3-(methylamino)-N-(3-phenothiazin-10-ylpropyl)propanamide
CID 119731854
N-[2-(ethylamino)ethyl]-3-phenothiazin-10-ylpropanamide;hydrochloride
CID 119505196
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]propanamide
CID 55798485
3-phenothiazin-10-yl-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391157

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide?
The IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide (CID 55679474) is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide.
What is the SMILES notation for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide?
The canonical SMILES for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide is CC(C)(C)c1noc(CCC(=O)NCCCN2c3ccccc3Sc3ccccc32)n1.
What is the InChIKey of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide?
The InChIKey is ILWGVRVBNYOHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-24(2,3)23-26-22(30-27-23)14-13-21(29)25-15-8-16-28-17-9-4-6-11-19(17)31-20-12-7-5-10-18(20)28/h4-7,9-12H,8,13-16H2,1-3H3,(H,25,29).
What are the key properties of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide?
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide has a molecular weight of 436.58 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide is sourced from PubChem (CID 55679474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).