(E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C16H17N3O2S — CID 19182067

IUPAC(E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nnc(C3CCCO3)s2)cc1
InChIInChI=1S/C16H17N3O2S/c1-11-4-6-12(7-5-11)8-9-14(20)17-16-19-18-15(22-16)13-3-2-10-21-13/h4-9,13H,2-3,10H2,1H3,(H,17,19,20)/b9-8+
InChIKeyAHYXGMJYXGMRKN-CMDGGOBGSA-N
MW315.40 g/mol
LogP3.35
Rot. Bonds4

About (E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 19182067) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID19182067
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name(E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nnc(C3CCCO3)s2)cc1
InChIInChI=1S/C16H17N3O2S/c1-11-4-6-12(7-5-11)8-9-14(20)17-16-19-18-15(22-16)13-3-2-10-21-13/h4-9,13H,2-3,10H2,1H3,(H,17,19,20)/b9-8+
InChIKeyAHYXGMJYXGMRKN-CMDGGOBGSA-N
XLogP3.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-chlorophenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19182062
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 6214244
4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 39040742
(E)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]but-2-enamide
CID 110459746
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1194426
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19236843
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 6163871
N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 734593
N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 45154366
(2S)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 35570023
3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 74615544
N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 19183928

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 19182067) is (E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2nnc(C3CCCO3)s2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is AHYXGMJYXGMRKN-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-11-4-6-12(7-5-11)8-9-14(20)17-16-19-18-15(22-16)13-3-2-10-21-13/h4-9,13H,2-3,10H2,1H3,(H,17,19,20)/b9-8+.
What are the key properties of (E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 315.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 19182067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).