(E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C16H19N3O3S — CID 729841

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(C(C)C)s2)cc1OC
InChIInChI=1S/C16H19N3O3S/c1-10(2)15-18-19-16(23-15)17-14(20)8-6-11-5-7-12(21-3)13(9-11)22-4/h5-10H,1-4H3,(H,17,19,20)/b8-6+
InChIKeyJWAVAXNSPWTVNC-SOFGYWHQSA-N
MW333.41 g/mol
LogP3.33
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 729841) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID729841
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(C(C)C)s2)cc1OC
InChIInChI=1S/C16H19N3O3S/c1-10(2)15-18-19-16(23-15)17-14(20)8-6-11-5-7-12(21-3)13(9-11)22-4/h5-10H,1-4H3,(H,17,19,20)/b8-6+
InChIKeyJWAVAXNSPWTVNC-SOFGYWHQSA-N
XLogP3.33
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1405517
N-{5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl}pentanamide
CID 5925639
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 6243506
(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
CID 146018263
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 5912559
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 1091313
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1086848
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 5851140
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 5904691
(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 146018262
N-[5-(3,4-Dimethoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-2-ethoxy-acetamide
CID 648343
N-[5-(3,4-Dimethoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-2-methoxy-acetamide
CID 651157

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 729841) is (E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nnc(C(C)C)s2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is JWAVAXNSPWTVNC-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10(2)15-18-19-16(23-15)17-14(20)8-6-11-5-7-12(21-3)13(9-11)22-4/h5-10H,1-4H3,(H,17,19,20)/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 333.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 729841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).