N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide

C21H22N4O2S — CID 91484912

IUPACN-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESC=C(C=CC)c1cc(NC(=O)C(Cc2ccccc2)NCc2cscn2)on1
InChIInChI=1S/C21H22N4O2S/c1-3-7-15(2)18-11-20(27-25-18)24-21(26)19(10-16-8-5-4-6-9-16)22-12-17-13-28-14-23-17/h3-9,11,13-14,19,22H,2,10,12H2,1H3,(H,24,26)
InChIKeyWOIHZHGNMHQAFI-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.06
Rot. Bonds9

About N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide

N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide (PubChem CID 91484912) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
PubChem CID91484912
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESC=C(C=CC)c1cc(NC(=O)C(Cc2ccccc2)NCc2cscn2)on1
InChIInChI=1S/C21H22N4O2S/c1-3-7-15(2)18-11-20(27-25-18)24-21(26)19(10-16-8-5-4-6-9-16)22-12-17-13-28-14-23-17/h3-9,11,13-14,19,22H,2,10,12H2,1H3,(H,24,26)
InChIKeyWOIHZHGNMHQAFI-UHFFFAOYSA-N
XLogP4.06
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-phenyl-N-(3-pyridin-4-yl-1,2-oxazol-5-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497464
(2S)-3-phenyl-N-(2-pyridin-4-yl-1,3-thiazol-5-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497281
3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497942
3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497547
(2S)-3-phenyl-N-(5-pyridin-4-yl-1,3-thiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 87918344
(3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one
CID 162056146
N,N-dimethyl-3-[[3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylbenzamide
CID 67497676
2-[(2,5-dimethylphenyl)sulfonylamino]-3-phenyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 75191855
(2S)-3-phenyl-N-(3-pyridin-4-yl-1,2-oxazol-5-yl)-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 72945162
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride
CID 159708622
3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propan-1-ol
CID 63261586
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate;(2S)-3-phenyl-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide;5-pyridin-4-yl-1H-pyrazol-3-amine
CID 159341126

Frequently Asked Questions

What is the IUPAC name of N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The IUPAC name of N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide (CID 91484912) is N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide.
What is the SMILES notation for N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The canonical SMILES for N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide is C=C(C=CC)c1cc(NC(=O)C(Cc2ccccc2)NCc2cscn2)on1.
What is the InChIKey of N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The InChIKey is WOIHZHGNMHQAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-3-7-15(2)18-11-20(27-25-18)24-21(26)19(10-16-8-5-4-6-9-16)22-12-17-13-28-14-23-17/h3-9,11,13-14,19,22H,2,10,12H2,1H3,(H,24,26).
What are the key properties of N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide has a molecular weight of 394.50 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide is sourced from PubChem (CID 91484912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).