(E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

C15H17N3OS — CID 844289

IUPAC(E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1
InChIInChI=1S/C15H17N3OS/c1-15(2,3)12-7-4-11(5-8-12)6-9-13(19)17-14-18-16-10-20-14/h4-10H,1-3H3,(H,17,18,19)/b9-6+
InChIKeyAHOPPUQELZMOET-RMKNXTFCSA-N
MW287.39 g/mol
LogP3.49
Rot. Bonds3

About (E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 844289) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID844289
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1
InChIInChI=1S/C15H17N3OS/c1-15(2,3)12-7-4-11(5-8-12)6-9-13(19)17-14-18-16-10-20-14/h4-10H,1-3H3,(H,17,18,19)/b9-6+
InChIKeyAHOPPUQELZMOET-RMKNXTFCSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898906
(E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2374884
3-phenyl-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 3155175
2-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 647921
Cambridge id 6946749
CID 801108
(2E)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 6253171
(2E)-3-(4-Ethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-YL)prop-2-enamide
CID 7730583
(E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 840314
(E)-3-(3-fluorophenyl)-N-(5-(methylthio)-1,3,4-thiadiazol-2-yl)acrylamide
CID 1528161
(2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 25060151
N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 74423814
(2E)-N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 896556

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 844289) is (E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is AHOPPUQELZMOET-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-15(2,3)12-7-4-11(5-8-12)6-9-13(19)17-14-18-16-10-20-14/h4-10H,1-3H3,(H,17,18,19)/b9-6+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 287.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 844289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).