N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

C22H20N4O2S2 — CID 38911730

IUPACN-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESC=CCN(C(=O)CCCc1nc(-c2cccs2)no1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H20N4O2S2/c1-2-13-26(22-23-17(15-30-22)16-8-4-3-5-9-16)20(27)12-6-11-19-24-21(25-28-19)18-10-7-14-29-18/h2-5,7-10,14-15H,1,6,11-13H2
InChIKeyXEBFCEFDEGIIQY-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.46
Rot. Bonds9

About N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 38911730) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

Compound NameN-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
PubChem CID38911730
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC NameN-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESC=CCN(C(=O)CCCc1nc(-c2cccs2)no1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H20N4O2S2/c1-2-13-26(22-23-17(15-30-22)16-8-4-3-5-9-16)20(27)12-6-11-19-24-21(25-28-19)18-10-7-14-29-18/h2-5,7-10,14-15H,1,6,11-13H2
InChIKeyXEBFCEFDEGIIQY-UHFFFAOYSA-N
XLogP5.46
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The IUPAC name of N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (CID 38911730) is N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.
What is the SMILES notation for N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The canonical SMILES for N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is C=CCN(C(=O)CCCc1nc(-c2cccs2)no1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The InChIKey is XEBFCEFDEGIIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-2-13-26(22-23-17(15-30-22)16-8-4-3-5-9-16)20(27)12-6-11-19-24-21(25-28-19)18-10-7-14-29-18/h2-5,7-10,14-15H,1,6,11-13H2.
What are the key properties of N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 436.56 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 38911730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).