N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide

C15H17N3OS — CID 4032813

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
SMILESCC(C)(C)c1nnc(NC(=O)C=Cc2ccccc2)s1
InChIInChI=1S/C15H17N3OS/c1-15(2,3)13-17-18-14(20-13)16-12(19)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,18,19)
InChIKeyPSRZKUUVVTXUMK-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.49
Rot. Bonds3

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide (PubChem CID 4032813) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
PubChem CID4032813
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
SMILESCC(C)(C)c1nnc(NC(=O)C=Cc2ccccc2)s1
InChIInChI=1S/C15H17N3OS/c1-15(2,3)13-17-18-14(20-13)16-12(19)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,18,19)
InChIKeyPSRZKUUVVTXUMK-UHFFFAOYSA-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-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 87031990
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 509844
3-phenyl-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 509950
(E)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 744044
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylprop-2-enamide
CID 2861258
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 6163871
N-[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 510289
(E)-3-phenyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 879449
(E)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 134700225
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 166405074
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 52706867
(Z)-3-(4-tert-butylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2166001

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide (CID 4032813) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide is CC(C)(C)c1nnc(NC(=O)C=Cc2ccccc2)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide?
The InChIKey is PSRZKUUVVTXUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-15(2,3)13-17-18-14(20-13)16-12(19)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,18,19).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-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 N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 4032813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).